[4-chloro-3-(trifluoromethyl)anilino] benzoate

C14H9ClF3NO2 — CID 174783175

IUPAC[4-chloro-3-(trifluoromethyl)anilino] benzoate
SMILESO=C(ONc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C14H9ClF3NO2/c15-12-7-6-10(8-11(12)14(16,17)18)19-21-13(20)9-4-2-1-3-5-9/h1-8,19H
InChIKeyZVWQQRDRBPVNME-UHFFFAOYSA-N
MW315.68 g/mol
LogP4.54
Rot. Bonds3

About [4-chloro-3-(trifluoromethyl)anilino] benzoate

[4-chloro-3-(trifluoromethyl)anilino] benzoate (PubChem CID 174783175) has the molecular formula C14H9ClF3NO2 and a molecular weight of 315.68 g/mol. Its IUPAC name is [4-chloro-3-(trifluoromethyl)anilino] benzoate.

Molecular Properties

Compound Name[4-chloro-3-(trifluoromethyl)anilino] benzoate
PubChem CID174783175
Molecular FormulaC14H9ClF3NO2
Molecular Weight315.68 g/mol
Exact Mass315.03
IUPAC Name[4-chloro-3-(trifluoromethyl)anilino] benzoate
SMILESO=C(ONc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C14H9ClF3NO2/c15-12-7-6-10(8-11(12)14(16,17)18)19-21-13(20)9-4-2-1-3-5-9/h1-8,19H
InChIKeyZVWQQRDRBPVNME-UHFFFAOYSA-N
XLogP4.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 51037777
3-[4-chloro-3-(trifluoromethyl)anilino]-1-phenylprop-2-en-1-one
CID 886075
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-3-phenylpropanamide
CID 727661
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108888847
2-[(Z)-[amino(phenyl)methylidene]amino]oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 18229188
2-(2-chlorophenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 19171328
(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]hydrazinylidene]propanoic acid
CID 134113266
N-benzyl-3-[4-chloro-3-(trifluoromethyl)anilino]propanamide
CID 109018886
N'-benzhydryl-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108507995
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea
CID 154269683
(2,6-dichloroanilino) benzoate;hydrochloride
CID 174870620

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(trifluoromethyl)anilino] benzoate?
The IUPAC name of [4-chloro-3-(trifluoromethyl)anilino] benzoate (CID 174783175) is [4-chloro-3-(trifluoromethyl)anilino] benzoate.
What is the SMILES notation for [4-chloro-3-(trifluoromethyl)anilino] benzoate?
The canonical SMILES for [4-chloro-3-(trifluoromethyl)anilino] benzoate is O=C(ONc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [4-chloro-3-(trifluoromethyl)anilino] benzoate?
The InChIKey is ZVWQQRDRBPVNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO2/c15-12-7-6-10(8-11(12)14(16,17)18)19-21-13(20)9-4-2-1-3-5-9/h1-8,19H.
What are the key properties of [4-chloro-3-(trifluoromethyl)anilino] benzoate?
[4-chloro-3-(trifluoromethyl)anilino] benzoate has a molecular weight of 315.68 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(trifluoromethyl)anilino] benzoate is sourced from PubChem (CID 174783175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).