1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene

C9H8ClF3 — CID 94794260

IUPAC1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene
SMILESCc1ccc([C@H](Cl)C(F)(F)F)cc1
InChIInChI=1S/C9H8ClF3/c1-6-2-4-7(5-3-6)8(10)9(11,12)13/h2-5,8H,1H3/t8-/m0/s1
InChIKeySOBQAWIVIICAHC-QMMMGPOBSA-N
MW208.61 g/mol
LogP3.84
Rot. Bonds1

About 1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene

1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene (PubChem CID 94794260) has the molecular formula C9H8ClF3 and a molecular weight of 208.61 g/mol. Its IUPAC name is 1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene
PubChem CID94794260
Molecular FormulaC9H8ClF3
Molecular Weight208.61 g/mol
Exact Mass208.03
IUPAC Name1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene
SMILESCc1ccc([C@H](Cl)C(F)(F)F)cc1
InChIInChI=1S/C9H8ClF3/c1-6-2-4-7(5-3-6)8(10)9(11,12)13/h2-5,8H,1H3/t8-/m0/s1
InChIKeySOBQAWIVIICAHC-QMMMGPOBSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.61
LogP ≤ 53.84
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-chloro-2,2,2-trifluoroethyl)-4-fluorobenzene
CID 61083107
1-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzene
CID 86327346
ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene
CID 165055887
(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine
CID 56971822
dichloro(difluoro)methane;1,4-xylene
CID 161479390
4-(1-chloro-2,2,2-trifluoroethyl)benzenesulfinic acid
CID 174863817
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol
CID 112575230
1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene
CID 23234190
1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene
CID 20668720
1,1-dichloroethane;1,4-xylene
CID 70558607
1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene
CID 131994698
4-(1-chloro-2,2,2-trifluoroethyl)-2-fluoro-1-methoxybenzene
CID 61085047

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene?
The IUPAC name of 1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene (CID 94794260) is 1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene.
What is the SMILES notation for 1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene?
The canonical SMILES for 1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene is Cc1ccc([C@H](Cl)C(F)(F)F)cc1.
What is the InChIKey of 1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene?
The InChIKey is SOBQAWIVIICAHC-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8ClF3/c1-6-2-4-7(5-3-6)8(10)9(11,12)13/h2-5,8H,1H3/t8-/m0/s1.
What are the key properties of 1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene?
1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene has a molecular weight of 208.61 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene is sourced from PubChem (CID 94794260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).