1-(chloromethyl)-4-(3-fluorophenyl)-2-(trifluoromethyl)benzene

C14H9ClF4 — CID 46313337

IUPAC1-(chloromethyl)-4-(3-fluorophenyl)-2-(trifluoromethyl)benzene
SMILESFc1cccc(-c2ccc(CCl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C14H9ClF4/c15-8-11-5-4-10(7-13(11)14(17,18)19)9-2-1-3-12(16)6-9/h1-7H,8H2
InChIKeyYJYFVIXEEFBCGU-UHFFFAOYSA-N
MW288.67 g/mol
LogP5.25
Rot. Bonds2

About 1-(chloromethyl)-4-(3-fluorophenyl)-2-(trifluoromethyl)benzene

1-(chloromethyl)-4-(3-fluorophenyl)-2-(trifluoromethyl)benzene (PubChem CID 46313337) has the molecular formula C14H9ClF4 and a molecular weight of 288.67 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(3-fluorophenyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-(3-fluorophenyl)-2-(trifluoromethyl)benzene
PubChem CID46313337
Molecular FormulaC14H9ClF4
Molecular Weight288.67 g/mol
Exact Mass288.03
IUPAC Name1-(chloromethyl)-4-(3-fluorophenyl)-2-(trifluoromethyl)benzene
SMILESFc1cccc(-c2ccc(CCl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C14H9ClF4/c15-8-11-5-4-10(7-13(11)14(17,18)19)9-2-1-3-12(16)6-9/h1-7H,8H2
InChIKeyYJYFVIXEEFBCGU-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.67
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-(3-fluorophenyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(chloromethyl)-4-(3-fluorophenyl)-2-(trifluoromethyl)benzene (CID 46313337) is 1-(chloromethyl)-4-(3-fluorophenyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(chloromethyl)-4-(3-fluorophenyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(chloromethyl)-4-(3-fluorophenyl)-2-(trifluoromethyl)benzene is Fc1cccc(-c2ccc(CCl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(chloromethyl)-4-(3-fluorophenyl)-2-(trifluoromethyl)benzene?
The InChIKey is YJYFVIXEEFBCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4/c15-8-11-5-4-10(7-13(11)14(17,18)19)9-2-1-3-12(16)6-9/h1-7H,8H2.
What are the key properties of 1-(chloromethyl)-4-(3-fluorophenyl)-2-(trifluoromethyl)benzene?
1-(chloromethyl)-4-(3-fluorophenyl)-2-(trifluoromethyl)benzene has a molecular weight of 288.67 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-(3-fluorophenyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 46313337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).