3-(3-chloro-2-fluorophenyl)-5-(trifluoromethyl)aniline

C13H8ClF4N — CID 171392137

IUPAC3-(3-chloro-2-fluorophenyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(-c2cccc(Cl)c2F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H8ClF4N/c14-11-3-1-2-10(12(11)15)7-4-8(13(16,17)18)6-9(19)5-7/h1-6H,19H2
InChIKeyFSTUSTBRPHLDHP-UHFFFAOYSA-N
MW289.66 g/mol
LogP4.75
Rot. Bonds1

About 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethyl)aniline

3-(3-chloro-2-fluorophenyl)-5-(trifluoromethyl)aniline (PubChem CID 171392137) has the molecular formula C13H8ClF4N and a molecular weight of 289.66 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-5-(trifluoromethyl)aniline
PubChem CID171392137
Molecular FormulaC13H8ClF4N
Molecular Weight289.66 g/mol
Exact Mass289.03
IUPAC Name3-(3-chloro-2-fluorophenyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(-c2cccc(Cl)c2F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H8ClF4N/c14-11-3-1-2-10(12(11)15)7-4-8(13(16,17)18)6-9(19)5-7/h1-6H,19H2
InChIKeyFSTUSTBRPHLDHP-UHFFFAOYSA-N
XLogP4.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.66
LogP ≤ 54.75
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-(3-chloro-2-fluorophenyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethyl)aniline (CID 171392137) is 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethyl)aniline is Nc1cc(-c2cccc(Cl)c2F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethyl)aniline?
The InChIKey is FSTUSTBRPHLDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4N/c14-11-3-1-2-10(12(11)15)7-4-8(13(16,17)18)6-9(19)5-7/h1-6H,19H2.
What are the key properties of 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethyl)aniline?
3-(3-chloro-2-fluorophenyl)-5-(trifluoromethyl)aniline has a molecular weight of 289.66 g/mol, XLogP of 4.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 171392137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).