1-bromo-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethyl)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene

C66H63BrF32O3S — CID 165081222

IUPAC1-bromo-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethyl)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene
SMILESCC(C)c1cc(Br)cc(C(F)(F)F)c1.CC(C)c1cc(C(F)F)cc(C(F)(F)F)c1.CC(C)c1cc(OC(F)(F)C(F)F)cc(C(F)(F)F)c1.CC(C)c1cc(OC(F)(F)F)cc(C(F)(F)F)c1.CC(C)c1cc(OC(F)F)cc(C(F)(F)F)c1.CC(C)c1cc(SC(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F7O.C11H10F6O.C11H10F6S.C11H11F5O.C11H11F5.C10H10BrF3/c1-6(2)7-3-8(11(15,16)17)5-9(4-7)20-12(18,19)10(13)14;2*1-6(2)7-3-8(10(12,13)14)5-9(4-7)18-11(15,16)17;1-6(2)7-3-8(11(14,15)16)5-9(4-7)17-10(12)13;1-6(2)7-3-8(10(12)13)5-9(4-7)11(14,15)16;1-6(2)7-3-8(10(12,13)14)5-9(11)4-7/h3-6,10H,1-2H3;2*3-6H,1-2H3;3-6,10H,1-2H3;3-6,10H,1-2H3;3-6H,1-2H3
InChIKeyVDSYIQIJDBDMAC-UHFFFAOYSA-N
MW1624.13 g/mol
LogP29.02
Rot. Bonds14

About 1-bromo-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethyl)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene

1-bromo-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethyl)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene (PubChem CID 165081222) has the molecular formula C66H63BrF32O3S and a molecular weight of 1624.13 g/mol. Its IUPAC name is 1-bromo-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethyl)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethyl)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene
PubChem CID165081222
Molecular FormulaC66H63BrF32O3S
Molecular Weight1624.13 g/mol
Exact Mass1622.32
IUPAC Name1-bromo-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethyl)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene
SMILESCC(C)c1cc(Br)cc(C(F)(F)F)c1.CC(C)c1cc(C(F)F)cc(C(F)(F)F)c1.CC(C)c1cc(OC(F)(F)C(F)F)cc(C(F)(F)F)c1.CC(C)c1cc(OC(F)(F)F)cc(C(F)(F)F)c1.CC(C)c1cc(OC(F)F)cc(C(F)(F)F)c1.CC(C)c1cc(SC(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F7O.C11H10F6O.C11H10F6S.C11H11F5O.C11H11F5.C10H10BrF3/c1-6(2)7-3-8(11(15,16)17)5-9(4-7)20-12(18,19)10(13)14;2*1-6(2)7-3-8(10(12,13)14)5-9(4-7)18-11(15,16)17;1-6(2)7-3-8(11(14,15)16)5-9(4-7)17-10(12)13;1-6(2)7-3-8(10(12)13)5-9(4-7)11(14,15)16;1-6(2)7-3-8(10(12,13)14)5-9(11)4-7/h3-6,10H,1-2H3;2*3-6H,1-2H3;3-6,10H,1-2H3;3-6,10H,1-2H3;3-6H,1-2H3
InChIKeyVDSYIQIJDBDMAC-UHFFFAOYSA-N
XLogP29.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001624.13
LogP ≤ 529.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-bromo-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethyl)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene with MolForge

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Related Compounds

1-bromo-3-(difluoromethoxy)-5-(trifluoromethyl)benzene
CID 75365408
1-bromo-3-propan-2-yl-5-(trifluoromethoxy)benzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methoxy-3-propan-2-yl-5-(trifluoromethyl)benzene;1-methyl-2-propan-2-yl-4-(trifluoromethyl)benzene
CID 158286387
1-bromo-3-tert-butyl-5-(difluoromethoxy)benzene
CID 164739424
1-(trifluoromethoxy)-3,5-bis(trifluoromethyl)benzene
CID 18994644
3-propan-2-yl-5-(trifluoromethoxy)phenol
CID 170367296
N-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]sulfanylmethanamine;fluoromethane
CID 142229110
3-[3-propan-2-yl-5-(trifluoromethoxy)phenyl]sulfanylpropan-1-amine
CID 134447124
1-bromo-3-(trichloromethoxy)-5-(trifluoromethyl)benzene
CID 71669577
1-(difluoromethyl)-3-iodo-5-(trifluoromethoxy)benzene
CID 170998806
(1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171268800
[3-bromo-5-(trifluoromethyl)phenoxy]-trimethylsilane
CID 167715732
1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene
CID 165377879

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethyl)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-bromo-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethyl)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene (CID 165081222) is 1-bromo-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethyl)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethyl)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-bromo-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethyl)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene is CC(C)c1cc(Br)cc(C(F)(F)F)c1.CC(C)c1cc(C(F)F)cc(C(F)(F)F)c1.CC(C)c1cc(OC(F)(F)C(F)F)cc(C(F)(F)F)c1.CC(C)c1cc(OC(F)(F)F)cc(C(F)(F)F)c1.CC(C)c1cc(OC(F)F)cc(C(F)(F)F)c1.CC(C)c1cc(SC(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethyl)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene?
The InChIKey is VDSYIQIJDBDMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F7O.C11H10F6O.C11H10F6S.C11H11F5O.C11H11F5.C10H10BrF3/c1-6(2)7-3-8(11(15,16)17)5-9(4-7)20-12(18,19)10(13)14;2*1-6(2)7-3-8(10(12,13)14)5-9(4-7)18-11(15,16)17;1-6(2)7-3-8(11(14,15)16)5-9(4-7)17-10(12)13;1-6(2)7-3-8(10(12)13)5-9(4-7)11(14,15)16;1-6(2)7-3-8(10(12,13)14)5-9(11)4-7/h3-6,10H,1-2H3;2*3-6H,1-2H3;3-6,10H,1-2H3;3-6,10H,1-2H3;3-6H,1-2H3.
What are the key properties of 1-bromo-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethyl)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene?
1-bromo-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethyl)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene has a molecular weight of 1624.13 g/mol, XLogP of 29.02, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(difluoromethyl)-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 165081222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).