1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene

C8H4ClF5 — CID 121234690

IUPAC1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene
SMILESFc1c(CCl)ccc(C(F)(F)F)c1F
InChIInChI=1S/C8H4ClF5/c9-3-4-1-2-5(8(12,13)14)7(11)6(4)10/h1-2H,3H2
InChIKeyUMLZVJDTUUXSJF-UHFFFAOYSA-N
MW230.56 g/mol
LogP3.72
Rot. Bonds1

About 1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene

1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene (PubChem CID 121234690) has the molecular formula C8H4ClF5 and a molecular weight of 230.56 g/mol. Its IUPAC name is 1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene
PubChem CID121234690
Molecular FormulaC8H4ClF5
Molecular Weight230.56 g/mol
Exact Mass229.99
IUPAC Name1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene
SMILESFc1c(CCl)ccc(C(F)(F)F)c1F
InChIInChI=1S/C8H4ClF5/c9-3-4-1-2-5(8(12,13)14)7(11)6(4)10/h1-2H,3H2
InChIKeyUMLZVJDTUUXSJF-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.56
LogP ≤ 53.72
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-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene
CID 134617827
3-[2,3-difluoro-4-(trifluoromethyl)phenyl]propanoic acid
CID 67079520
2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene
CID 169008633
1-bromo-2-(chloromethyl)-3-fluoro-4-(trifluoromethyl)benzene
CID 130758378
4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline
CID 130970173
3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 171007707
5-bromo-1-(chloromethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 131533779
2,3-difluoro-4-(trifluoromethyl)aniline
CID 2735902
1-(chloromethyl)-4-(3-fluorophenyl)-2-(trifluoromethyl)benzene
CID 46313337
1-(chloromethyl)-4-(4-chlorophenyl)-2-(trifluoromethyl)benzene
CID 22326912
methyl 2-[2-chloro-3-fluoro-4-(trifluoromethyl)phenyl]acetate
CID 171030057
4-[2-fluoro-3-(trifluoromethyl)phenyl]butanoic acid
CID 117378294

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene (CID 121234690) is 1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene is Fc1c(CCl)ccc(C(F)(F)F)c1F.
What is the InChIKey of 1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene?
The InChIKey is UMLZVJDTUUXSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF5/c9-3-4-1-2-5(8(12,13)14)7(11)6(4)10/h1-2H,3H2.
What are the key properties of 1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene?
1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene has a molecular weight of 230.56 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 121234690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).