1-[1-chloro-2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene

C16H14ClF3 — CID 63544064

IUPAC1-[1-chloro-2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene
SMILESCc1ccc(CC(Cl)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C16H14ClF3/c1-11-6-8-12(9-7-11)10-15(17)13-4-2-3-5-14(13)16(18,19)20/h2-9,15H,10H2,1H3
InChIKeyMSZCZJXSQJECGL-UHFFFAOYSA-N
MW298.74 g/mol
LogP5.54
Rot. Bonds3

About 1-[1-chloro-2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene

1-[1-chloro-2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene (PubChem CID 63544064) has the molecular formula C16H14ClF3 and a molecular weight of 298.74 g/mol. Its IUPAC name is 1-[1-chloro-2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[1-chloro-2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene
PubChem CID63544064
Molecular FormulaC16H14ClF3
Molecular Weight298.74 g/mol
Exact Mass298.07
IUPAC Name1-[1-chloro-2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene
SMILESCc1ccc(CC(Cl)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C16H14ClF3/c1-11-6-8-12(9-7-11)10-15(17)13-4-2-3-5-14(13)16(18,19)20/h2-9,15H,10H2,1H3
InChIKeyMSZCZJXSQJECGL-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.74
LogP ≤ 55.54
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-(4-fluorophenyl)ethyl]-2-(trifluoromethyl)benzene
CID 63542822
1-[2-chloro-2-(2-fluorophenyl)ethyl]-4-(trifluoromethyl)benzene
CID 63543380
3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran
CID 63543202
1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene
CID 81480727
1-[bis[2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzene
CID 173071472
(2R)-2-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]ethanamine
CID 9168030
3-(4-methylphenoxy)-2-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 117244051
dimethyl-[(4-methylphenyl)methyl]-[2-(trifluoromethyl)phenyl]azanium
CID 161071395
(1S)-N-methyl-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 24890731
2-[1-chloro-2-(4-methylphenyl)ethyl]-3-methylfuran
CID 63016485
1-(1-bromoethyl)-2-(trifluoromethyl)benzene
CID 2775621
(4-ethylphenyl)-[2-(trifluoromethyl)phenyl]methanamine
CID 43197636

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[1-chloro-2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene (CID 63544064) is 1-[1-chloro-2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[1-chloro-2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[1-chloro-2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene is Cc1ccc(CC(Cl)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-[1-chloro-2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene?
The InChIKey is MSZCZJXSQJECGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3/c1-11-6-8-12(9-7-11)10-15(17)13-4-2-3-5-14(13)16(18,19)20/h2-9,15H,10H2,1H3.
What are the key properties of 1-[1-chloro-2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene?
1-[1-chloro-2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene has a molecular weight of 298.74 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 63544064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).