1-tert-butyl-5-chloro-4-[2-(3-chloro-5-fluorophenyl)-2-methylpropyl]-2-fluorobenzene

C20H22Cl2F2 — CID 139494755

IUPAC1-tert-butyl-5-chloro-4-[2-(3-chloro-5-fluorophenyl)-2-methylpropyl]-2-fluorobenzene
SMILESCC(C)(C)c1cc(Cl)c(CC(C)(C)c2cc(F)cc(Cl)c2)cc1F
InChIInChI=1S/C20H22Cl2F2/c1-19(2,3)16-10-17(22)12(6-18(16)24)11-20(4,5)13-7-14(21)9-15(23)8-13/h6-10H,11H2,1-5H3
InChIKeyFOFCJXCJFAXOIJ-UHFFFAOYSA-N
MW371.30 g/mol
LogP7.09
Rot. Bonds3

About 1-tert-butyl-5-chloro-4-[2-(3-chloro-5-fluorophenyl)-2-methylpropyl]-2-fluorobenzene

1-tert-butyl-5-chloro-4-[2-(3-chloro-5-fluorophenyl)-2-methylpropyl]-2-fluorobenzene (PubChem CID 139494755) has the molecular formula C20H22Cl2F2 and a molecular weight of 371.30 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-4-[2-(3-chloro-5-fluorophenyl)-2-methylpropyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-4-[2-(3-chloro-5-fluorophenyl)-2-methylpropyl]-2-fluorobenzene
PubChem CID139494755
Molecular FormulaC20H22Cl2F2
Molecular Weight371.30 g/mol
Exact Mass370.11
IUPAC Name1-tert-butyl-5-chloro-4-[2-(3-chloro-5-fluorophenyl)-2-methylpropyl]-2-fluorobenzene
SMILESCC(C)(C)c1cc(Cl)c(CC(C)(C)c2cc(F)cc(Cl)c2)cc1F
InChIInChI=1S/C20H22Cl2F2/c1-19(2,3)16-10-17(22)12(6-18(16)24)11-20(4,5)13-7-14(21)9-15(23)8-13/h6-10H,11H2,1-5H3
InChIKeyFOFCJXCJFAXOIJ-UHFFFAOYSA-N
XLogP7.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.30
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(3-chloro-5-fluorophenyl)-2-methylpropan-1-ol
CID 117291187
2-(3-chloro-5-fluorophenyl)propan-2-ol
CID 84661761
1,2-ditert-butyl-4-chloro-5-fluorobenzene
CID 130260554
1-chloro-3-fluoro-5-(trifluoromethyl)benzene
CID 19612353
2-tert-butyl-4-chloro-1-fluorobenzene
CID 58745497
1-[1-[2-tert-butyl-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-3,5-difluorobenzene
CID 170290026
1-(2,5-dichlorophenyl)-2-(4-fluorophenyl)propan-2-ol
CID 65316898
1-tert-butyl-5-chloro-2-fluoro-4-(1-methylsulfanylpropan-2-yl)benzene
CID 146522765
(Z,2R)-2-(3-chloro-5-fluorophenyl)-1,1,1-trifluorohex-4-en-2-ol
CID 177496147
1-tert-butyl-3,5-dichlorobenzene
CID 23557572
2-(5-chloro-2,4-difluorophenyl)-2-methylpropan-1-ol
CID 117315005
1-chloro-3,5-difluorobenzene
CID 159732874

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-4-[2-(3-chloro-5-fluorophenyl)-2-methylpropyl]-2-fluorobenzene?
The IUPAC name of 1-tert-butyl-5-chloro-4-[2-(3-chloro-5-fluorophenyl)-2-methylpropyl]-2-fluorobenzene (CID 139494755) is 1-tert-butyl-5-chloro-4-[2-(3-chloro-5-fluorophenyl)-2-methylpropyl]-2-fluorobenzene.
What is the SMILES notation for 1-tert-butyl-5-chloro-4-[2-(3-chloro-5-fluorophenyl)-2-methylpropyl]-2-fluorobenzene?
The canonical SMILES for 1-tert-butyl-5-chloro-4-[2-(3-chloro-5-fluorophenyl)-2-methylpropyl]-2-fluorobenzene is CC(C)(C)c1cc(Cl)c(CC(C)(C)c2cc(F)cc(Cl)c2)cc1F.
What is the InChIKey of 1-tert-butyl-5-chloro-4-[2-(3-chloro-5-fluorophenyl)-2-methylpropyl]-2-fluorobenzene?
The InChIKey is FOFCJXCJFAXOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2F2/c1-19(2,3)16-10-17(22)12(6-18(16)24)11-20(4,5)13-7-14(21)9-15(23)8-13/h6-10H,11H2,1-5H3.
What are the key properties of 1-tert-butyl-5-chloro-4-[2-(3-chloro-5-fluorophenyl)-2-methylpropyl]-2-fluorobenzene?
1-tert-butyl-5-chloro-4-[2-(3-chloro-5-fluorophenyl)-2-methylpropyl]-2-fluorobenzene has a molecular weight of 371.30 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-4-[2-(3-chloro-5-fluorophenyl)-2-methylpropyl]-2-fluorobenzene is sourced from PubChem (CID 139494755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).