1-chloro-4-(chloromethyl)-2-fluoro-5-methylbenzene

C8H7Cl2F — CID 131117181

IUPAC1-chloro-4-(chloromethyl)-2-fluoro-5-methylbenzene
SMILESCc1cc(Cl)c(F)cc1CCl
InChIInChI=1S/C8H7Cl2F/c1-5-2-7(10)8(11)3-6(5)4-9/h2-3H,4H2,1H3
InChIKeyFFRRIEDJBONSAO-UHFFFAOYSA-N
MW193.05 g/mol
LogP3.53
Rot. Bonds1

About 1-chloro-4-(chloromethyl)-2-fluoro-5-methylbenzene

1-chloro-4-(chloromethyl)-2-fluoro-5-methylbenzene (PubChem CID 131117181) has the molecular formula C8H7Cl2F and a molecular weight of 193.05 g/mol. Its IUPAC name is 1-chloro-4-(chloromethyl)-2-fluoro-5-methylbenzene.

Molecular Properties

Compound Name1-chloro-4-(chloromethyl)-2-fluoro-5-methylbenzene
PubChem CID131117181
Molecular FormulaC8H7Cl2F
Molecular Weight193.05 g/mol
Exact Mass191.99
IUPAC Name1-chloro-4-(chloromethyl)-2-fluoro-5-methylbenzene
SMILESCc1cc(Cl)c(F)cc1CCl
InChIInChI=1S/C8H7Cl2F/c1-5-2-7(10)8(11)3-6(5)4-9/h2-3H,4H2,1H3
InChIKeyFFRRIEDJBONSAO-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.05
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-chloro-4-(chloromethyl)-2-fluoro-5-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-2-fluoro-4-(fluoromethyl)-5-methylbenzene
CID 130952745
1-(bromomethyl)-4-chloro-5-fluoro-2-methylbenzene
CID 130777933
N-[(4-chloro-5-fluoro-2-methylphenyl)methyl]-N-methylhydroxylamine
CID 84777598
N-[(4-chloro-5-fluoro-2-methylphenyl)methyl]hydroxylamine
CID 84771311
1-chloro-4-(chloromethyl)-2-iodo-5-methylbenzene
CID 171004622
1-chloro-2,4-difluoro-5-methylbenzene
CID 58691509
3-(4-chloro-5-fluoro-2-methylphenyl)propanoic acid
CID 84784993
1-(chloromethyl)-5-fluoro-2-methyl-4-nitrobenzene
CID 131145740
1-chloro-4-fluoro-2-(fluoromethyl)-5-methylbenzene
CID 131118728
(2,4-dichloro-5-fluorophenyl)methanol
CID 2774017
O-[(5-chloro-4-fluoro-2-methylphenyl)methyl]hydroxylamine
CID 117281702
1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene
CID 82470035

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(chloromethyl)-2-fluoro-5-methylbenzene?
The IUPAC name of 1-chloro-4-(chloromethyl)-2-fluoro-5-methylbenzene (CID 131117181) is 1-chloro-4-(chloromethyl)-2-fluoro-5-methylbenzene.
What is the SMILES notation for 1-chloro-4-(chloromethyl)-2-fluoro-5-methylbenzene?
The canonical SMILES for 1-chloro-4-(chloromethyl)-2-fluoro-5-methylbenzene is Cc1cc(Cl)c(F)cc1CCl.
What is the InChIKey of 1-chloro-4-(chloromethyl)-2-fluoro-5-methylbenzene?
The InChIKey is FFRRIEDJBONSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2F/c1-5-2-7(10)8(11)3-6(5)4-9/h2-3H,4H2,1H3.
What are the key properties of 1-chloro-4-(chloromethyl)-2-fluoro-5-methylbenzene?
1-chloro-4-(chloromethyl)-2-fluoro-5-methylbenzene has a molecular weight of 193.05 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(chloromethyl)-2-fluoro-5-methylbenzene is sourced from PubChem (CID 131117181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).