1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,4-difluoro-5-methylbenzene

C11H7BrF8 — CID 103310756

IUPAC1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(Br)C(C(F)(F)F)C(F)(F)F)c(F)cc1F
InChIInChI=1S/C11H7BrF8/c1-4-2-5(7(14)3-6(4)13)8(12)9(10(15,16)17)11(18,19)20/h2-3,8-9H,1H3
InChIKeySNQOVNWTXNEMLA-UHFFFAOYSA-N
MW371.07 g/mol
LogP5.45
Rot. Bonds2

About 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,4-difluoro-5-methylbenzene

1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,4-difluoro-5-methylbenzene (PubChem CID 103310756) has the molecular formula C11H7BrF8 and a molecular weight of 371.07 g/mol. Its IUPAC name is 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,4-difluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,4-difluoro-5-methylbenzene
PubChem CID103310756
Molecular FormulaC11H7BrF8
Molecular Weight371.07 g/mol
Exact Mass369.96
IUPAC Name1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(Br)C(C(F)(F)F)C(F)(F)F)c(F)cc1F
InChIInChI=1S/C11H7BrF8/c1-4-2-5(7(14)3-6(4)13)8(12)9(10(15,16)17)11(18,19)20/h2-3,8-9H,1H3
InChIKeySNQOVNWTXNEMLA-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.07
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene
CID 79730616
1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene
CID 130816961
1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methoxy-2-methylbenzene
CID 103310697
(1S)-1-(2,4-difluoro-5-methylphenyl)ethanol
CID 82759306
1-[bromo-(2-methylphenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79731627
1-(1-chloro-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene
CID 79730978
1-(2,4-difluoro-5-methylphenyl)-2,2-dimethylpropan-1-ol
CID 79730583
1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79725017
1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene
CID 79731208
2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene
CID 103310717
1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene
CID 106828592
2-bromo-5-[bromo-(2,4-difluoro-5-methylphenyl)methyl]furan
CID 79731362

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,4-difluoro-5-methylbenzene?
The IUPAC name of 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,4-difluoro-5-methylbenzene (CID 103310756) is 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,4-difluoro-5-methylbenzene.
What is the SMILES notation for 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,4-difluoro-5-methylbenzene?
The canonical SMILES for 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,4-difluoro-5-methylbenzene is Cc1cc(C(Br)C(C(F)(F)F)C(F)(F)F)c(F)cc1F.
What is the InChIKey of 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,4-difluoro-5-methylbenzene?
The InChIKey is SNQOVNWTXNEMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF8/c1-4-2-5(7(14)3-6(4)13)8(12)9(10(15,16)17)11(18,19)20/h2-3,8-9H,1H3.
What are the key properties of 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,4-difluoro-5-methylbenzene?
1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,4-difluoro-5-methylbenzene has a molecular weight of 371.07 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,4-difluoro-5-methylbenzene is sourced from PubChem (CID 103310756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).