4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid

C17H11ClF3NO3 — CID 54441739

IUPAC4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1ccccc1C(F)(F)F)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C17H11ClF3NO3/c18-11-6-7-12(16(24)25)14(9-11)22-15(23)8-5-10-3-1-2-4-13(10)17(19,20)21/h1-9H,(H,22,23)(H,24,25)
InChIKeyWOOPYIXEJVISMW-UHFFFAOYSA-N
MW369.73 g/mol
LogP4.71
Rot. Bonds4

About 4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid

4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid (PubChem CID 54441739) has the molecular formula C17H11ClF3NO3 and a molecular weight of 369.73 g/mol. Its IUPAC name is 4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
PubChem CID54441739
Molecular FormulaC17H11ClF3NO3
Molecular Weight369.73 g/mol
Exact Mass369.04
IUPAC Name4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1ccccc1C(F)(F)F)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C17H11ClF3NO3/c18-11-6-7-12(16(24)25)14(9-11)22-15(23)8-5-10-3-1-2-4-13(10)17(19,20)21/h1-9H,(H,22,23)(H,24,25)
InChIKeyWOOPYIXEJVISMW-UHFFFAOYSA-N
XLogP4.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid
CID 23292169
4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292141
4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164612116
5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292165
(E)-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-naphthalen-1-ylprop-2-enamide
CID 17371694
2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid
CID 54565649
4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid
CID 73175506
2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18863167
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
CID 67342565
(E)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3-(2-fluorophenyl)prop-2-enamide
CID 98674038
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4508044

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid (CID 54441739) is 4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid is O=C(C=Cc1ccccc1C(F)(F)F)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid?
The InChIKey is WOOPYIXEJVISMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO3/c18-11-6-7-12(16(24)25)14(9-11)22-15(23)8-5-10-3-1-2-4-13(10)17(19,20)21/h1-9H,(H,22,23)(H,24,25).
What are the key properties of 4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid?
4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid has a molecular weight of 369.73 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 54441739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).