4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene

C9H7BrF4 — CID 124512118

IUPAC4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene
SMILESCc1cc([C@@H](Br)C(F)(F)F)ccc1F
InChIInChI=1S/C9H7BrF4/c1-5-4-6(2-3-7(5)11)8(10)9(12,13)14/h2-4,8H,1H3/t8-/m1/s1
InChIKeyHTQDVOAFGIEPDI-MRVPVSSYSA-N
MW271.05 g/mol
LogP4.13
Rot. Bonds1

About 4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene

4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene (PubChem CID 124512118) has the molecular formula C9H7BrF4 and a molecular weight of 271.05 g/mol. Its IUPAC name is 4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene.

Molecular Properties

Compound Name4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene
PubChem CID124512118
Molecular FormulaC9H7BrF4
Molecular Weight271.05 g/mol
Exact Mass269.97
IUPAC Name4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene
SMILESCc1cc([C@@H](Br)C(F)(F)F)ccc1F
InChIInChI=1S/C9H7BrF4/c1-5-4-6(2-3-7(5)11)8(10)9(12,13)14/h2-4,8H,1H3/t8-/m1/s1
InChIKeyHTQDVOAFGIEPDI-MRVPVSSYSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.05
LogP ≤ 54.13
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

(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethanamine;hydrochloride
CID 171247770
4-(1-bromo-2,2,2-trifluoroethyl)-1-fluoro-2-isocyanobenzene
CID 123679784
5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile
CID 129391933
3-[bromo-(4-fluoro-3-methylphenyl)methyl]thiophene
CID 79746992
(4-fluoro-3-methylphenyl)methanediol
CID 45090626
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747074
4-[bromo-(3-bromophenyl)methyl]-1-fluoro-2-methylbenzene
CID 79746903
(1S)-1-(4-fluoro-3-methylphenyl)ethanamine
CID 45072346
(1R)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171247777
4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene
CID 82081986
(1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171241058
4-bromo-1-[bromo-(4-fluoro-3-methylphenyl)methyl]-2-methylbenzene
CID 79747238

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene?
The IUPAC name of 4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene (CID 124512118) is 4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene.
What is the SMILES notation for 4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene?
The canonical SMILES for 4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene is Cc1cc([C@@H](Br)C(F)(F)F)ccc1F.
What is the InChIKey of 4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene?
The InChIKey is HTQDVOAFGIEPDI-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H7BrF4/c1-5-4-6(2-3-7(5)11)8(10)9(12,13)14/h2-4,8H,1H3/t8-/m1/s1.
What are the key properties of 4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene?
4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene has a molecular weight of 271.05 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene is sourced from PubChem (CID 124512118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).