1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene

C16H13ClF4 — CID 81480727

IUPAC1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene
SMILESCc1cccc(C(Cl)Cc2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C16H13ClF4/c1-10-3-2-4-13(15(10)18)14(17)9-11-5-7-12(8-6-11)16(19,20)21/h2-8,14H,9H2,1H3
InChIKeySZOXFZHRBOQRQN-UHFFFAOYSA-N
MW316.73 g/mol
LogP5.68
Rot. Bonds3

About 1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene

1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene (PubChem CID 81480727) has the molecular formula C16H13ClF4 and a molecular weight of 316.73 g/mol. Its IUPAC name is 1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene
PubChem CID81480727
Molecular FormulaC16H13ClF4
Molecular Weight316.73 g/mol
Exact Mass316.06
IUPAC Name1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene
SMILESCc1cccc(C(Cl)Cc2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C16H13ClF4/c1-10-3-2-4-13(15(10)18)14(17)9-11-5-7-12(8-6-11)16(19,20)21/h2-8,14H,9H2,1H3
InChIKeySZOXFZHRBOQRQN-UHFFFAOYSA-N
XLogP5.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.73
LogP ≤ 55.68
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-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene
CID 81477923
1-[2-chloro-2-(2-fluorophenyl)ethyl]-4-(trifluoromethyl)benzene
CID 63543380
1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene
CID 81477618
3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran
CID 63543202
1-[1-chloro-2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene
CID 63544064
1-[2-chloro-2-(4-ethylphenyl)ethyl]-4-(trifluoromethyl)benzene
CID 63431717
1-[1-chloro-2-(4-fluorophenyl)ethyl]-2-(trifluoromethyl)benzene
CID 63542822
2-bromo-5-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-methylthiophene
CID 79996948
1-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-fluoro-3-methylbenzene
CID 81479380
4-bromo-2-chloro-1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 63543034
1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene
CID 63520582
1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene
CID 63472261

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene?
The IUPAC name of 1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene (CID 81480727) is 1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene.
What is the SMILES notation for 1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene?
The canonical SMILES for 1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene is Cc1cccc(C(Cl)Cc2ccc(C(F)(F)F)cc2)c1F.
What is the InChIKey of 1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene?
The InChIKey is SZOXFZHRBOQRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4/c1-10-3-2-4-13(15(10)18)14(17)9-11-5-7-12(8-6-11)16(19,20)21/h2-8,14H,9H2,1H3.
What are the key properties of 1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene?
1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene has a molecular weight of 316.73 g/mol, XLogP of 5.68, 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-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene is sourced from PubChem (CID 81480727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).