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

C42H46BrClF12O2 — CID 158286387

IUPAC1-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
SMILESCC(C)c1cc(Br)cc(OC(F)(F)F)c1.CC(C)c1cc(C(F)(F)F)ccc1Cl.COc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1ccc(C(F)(F)F)cc1C(C)C
InChIInChI=1S/C11H13F3O.C11H13F3.C10H10BrF3O.C10H10ClF3/c1-7(2)8-4-9(11(12,13)14)6-10(5-8)15-3;1-7(2)10-6-9(11(12,13)14)5-4-8(10)3;1-6(2)7-3-8(11)5-9(4-7)15-10(12,13)14;1-6(2)8-5-7(10(12,13)14)3-4-9(8)11/h4-7H,1-3H3;4-7H,1-3H3;3-6H,1-2H3;3-6H,1-2H3
InChIKeyGKVGPJSATRLPJJ-UHFFFAOYSA-N
MW926.16 g/mol
LogP16.93
Rot. Bonds6

About 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

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 (PubChem CID 158286387) has the molecular formula C42H46BrClF12O2 and a molecular weight of 926.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID158286387
Molecular FormulaC42H46BrClF12O2
Molecular Weight926.16 g/mol
Exact Mass924.22
IUPAC Name1-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
SMILESCC(C)c1cc(Br)cc(OC(F)(F)F)c1.CC(C)c1cc(C(F)(F)F)ccc1Cl.COc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1ccc(C(F)(F)F)cc1C(C)C
InChIInChI=1S/C11H13F3O.C11H13F3.C10H10BrF3O.C10H10ClF3/c1-7(2)8-4-9(11(12,13)14)6-10(5-8)15-3;1-7(2)10-6-9(11(12,13)14)5-4-8(10)3;1-6(2)7-3-8(11)5-9(4-7)15-10(12,13)14;1-6(2)8-5-7(10(12,13)14)3-4-9(8)11/h4-7H,1-3H3;4-7H,1-3H3;3-6H,1-2H3;3-6H,1-2H3
InChIKeyGKVGPJSATRLPJJ-UHFFFAOYSA-N
XLogP16.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.16
LogP ≤ 516.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171242871
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
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanamine
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1,2-dibromo-3-chloro-5-(trifluoromethoxy)benzene
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CID 18994644
1-bromo-3-(trichloromethoxy)-5-(trifluoromethyl)benzene
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(3-chloro-4-methylphenyl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanol
CID 107560100
2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;1-fluoro-2-methyl-4-propan-2-ylbenzene
CID 144880341
2-methyl-1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 59734586
3-propan-2-yl-5-(trifluoromethoxy)phenol
CID 170367296
1-bromo-4-propan-2-ylbenzene;2-chloro-4-fluoro-1-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;4-(difluoromethoxy)-2-fluoro-1-propan-2-ylbenzene;1-(difluoromethoxy)-4-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 158604444
2-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 117349702

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(Br)cc(OC(F)(F)F)c1.CC(C)c1cc(C(F)(F)F)ccc1Cl.COc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1ccc(C(F)(F)F)cc1C(C)C.
What is the InChIKey of 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?
The InChIKey is GKVGPJSATRLPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O.C11H13F3.C10H10BrF3O.C10H10ClF3/c1-7(2)8-4-9(11(12,13)14)6-10(5-8)15-3;1-7(2)10-6-9(11(12,13)14)5-4-8(10)3;1-6(2)7-3-8(11)5-9(4-7)15-10(12,13)14;1-6(2)8-5-7(10(12,13)14)3-4-9(8)11/h4-7H,1-3H3;4-7H,1-3H3;3-6H,1-2H3;3-6H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 926.16 g/mol, XLogP of 16.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158286387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).