3-chloro-2-fluoro-4-(trifluoromethyl)aniline

C7H4ClF4N — CID 130849089

IUPAC3-chloro-2-fluoro-4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)c(Cl)c1F
InChIInChI=1S/C7H4ClF4N/c8-5-3(7(10,11)12)1-2-4(13)6(5)9/h1-2H,13H2
InChIKeyXZZNCUORKSLUOX-UHFFFAOYSA-N
MW213.56 g/mol
LogP3.08
Rot. Bonds

About 3-chloro-2-fluoro-4-(trifluoromethyl)aniline

3-chloro-2-fluoro-4-(trifluoromethyl)aniline (PubChem CID 130849089) has the molecular formula C7H4ClF4N and a molecular weight of 213.56 g/mol. Its IUPAC name is 3-chloro-2-fluoro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-2-fluoro-4-(trifluoromethyl)aniline
PubChem CID130849089
Molecular FormulaC7H4ClF4N
Molecular Weight213.56 g/mol
Exact Mass213.00
IUPAC Name3-chloro-2-fluoro-4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)c(Cl)c1F
InChIInChI=1S/C7H4ClF4N/c8-5-3(7(10,11)12)1-2-4(13)6(5)9/h1-2H,13H2
InChIKeyXZZNCUORKSLUOX-UHFFFAOYSA-N
XLogP3.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-4-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-2-fluoro-4-(trifluoromethyl)aniline (CID 130849089) is 3-chloro-2-fluoro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-2-fluoro-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-2-fluoro-4-(trifluoromethyl)aniline is Nc1ccc(C(F)(F)F)c(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-4-(trifluoromethyl)aniline?
The InChIKey is XZZNCUORKSLUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF4N/c8-5-3(7(10,11)12)1-2-4(13)6(5)9/h1-2H,13H2.
What are the key properties of 3-chloro-2-fluoro-4-(trifluoromethyl)aniline?
3-chloro-2-fluoro-4-(trifluoromethyl)aniline has a molecular weight of 213.56 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 130849089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).