1-(chloromethyl)-4-(difluoromethyl)benzene

C8H7ClF2 — CID 75480917

IUPAC1-(chloromethyl)-4-(difluoromethyl)benzene
SMILESFC(F)c1ccc(CCl)cc1
InChIInChI=1S/C8H7ClF2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,8H,5H2
InChIKeyWPRVOAQXHDVAMK-UHFFFAOYSA-N
MW176.59 g/mol
LogP3.36
Rot. Bonds2

About 1-(chloromethyl)-4-(difluoromethyl)benzene

1-(chloromethyl)-4-(difluoromethyl)benzene (PubChem CID 75480917) has the molecular formula C8H7ClF2 and a molecular weight of 176.59 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(difluoromethyl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-(difluoromethyl)benzene
PubChem CID75480917
Molecular FormulaC8H7ClF2
Molecular Weight176.59 g/mol
Exact Mass176.02
IUPAC Name1-(chloromethyl)-4-(difluoromethyl)benzene
SMILESFC(F)c1ccc(CCl)cc1
InChIInChI=1S/C8H7ClF2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,8H,5H2
InChIKeyWPRVOAQXHDVAMK-UHFFFAOYSA-N
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.59
LogP ≤ 53.36
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-(difluoromethyl)benzene?
The IUPAC name of 1-(chloromethyl)-4-(difluoromethyl)benzene (CID 75480917) is 1-(chloromethyl)-4-(difluoromethyl)benzene.
What is the SMILES notation for 1-(chloromethyl)-4-(difluoromethyl)benzene?
The canonical SMILES for 1-(chloromethyl)-4-(difluoromethyl)benzene is FC(F)c1ccc(CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-4-(difluoromethyl)benzene?
The InChIKey is WPRVOAQXHDVAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,8H,5H2.
What are the key properties of 1-(chloromethyl)-4-(difluoromethyl)benzene?
1-(chloromethyl)-4-(difluoromethyl)benzene has a molecular weight of 176.59 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-(difluoromethyl)benzene is sourced from PubChem (CID 75480917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).