1-chloro-2-fluoro-4-(trifluoromethyl)benzene

C7H3ClF4 — CID 2736545

IUPAC1-chloro-2-fluoro-4-(trifluoromethyl)benzene
SMILESFc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C7H3ClF4/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
InChIKeyHKBWIKAFHCGRTH-UHFFFAOYSA-N
MW198.55 g/mol
LogP3.50
Rot. Bonds

About 1-chloro-2-fluoro-4-(trifluoromethyl)benzene

1-chloro-2-fluoro-4-(trifluoromethyl)benzene (PubChem CID 2736545) has the molecular formula C7H3ClF4 and a molecular weight of 198.55 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-(trifluoromethyl)benzene
PubChem CID2736545
Molecular FormulaC7H3ClF4
Molecular Weight198.55 g/mol
Exact Mass197.99
IUPAC Name1-chloro-2-fluoro-4-(trifluoromethyl)benzene
SMILESFc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C7H3ClF4/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
InChIKeyHKBWIKAFHCGRTH-UHFFFAOYSA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-2-fluoro-4-(trifluoromethyl)benzene (CID 2736545) is 1-chloro-2-fluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-(trifluoromethyl)benzene is Fc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-chloro-2-fluoro-4-(trifluoromethyl)benzene?
The InChIKey is HKBWIKAFHCGRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF4/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H.
What are the key properties of 1-chloro-2-fluoro-4-(trifluoromethyl)benzene?
1-chloro-2-fluoro-4-(trifluoromethyl)benzene has a molecular weight of 198.55 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2736545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).