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

C17H11ClF3NO3 — CID 54192223

IUPAC4-chloro-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1cccc(C(F)(F)F)c1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C17H11ClF3NO3/c18-13-6-5-11(16(24)25)9-14(13)22-15(23)7-4-10-2-1-3-12(8-10)17(19,20)21/h1-9H,(H,22,23)(H,24,25)
InChIKeyPJIADNMPEPPFPQ-UHFFFAOYSA-N
MW369.73 g/mol
LogP4.71
Rot. Bonds4

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

4-chloro-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid (PubChem CID 54192223) has the molecular formula C17H11ClF3NO3 and a molecular weight of 369.73 g/mol. Its IUPAC name is 4-chloro-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
PubChem CID54192223
Molecular FormulaC17H11ClF3NO3
Molecular Weight369.73 g/mol
Exact Mass369.04
IUPAC Name4-chloro-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1cccc(C(F)(F)F)c1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C17H11ClF3NO3/c18-13-6-5-11(16(24)25)9-14(13)22-15(23)7-4-10-2-1-3-12(8-10)17(19,20)21/h1-9H,(H,22,23)(H,24,25)
InChIKeyPJIADNMPEPPFPQ-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

(E)-N-(2,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18808993
N-(2-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 874967
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 874240
4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 13228845
(E)-N-(2,6-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18808995
4-chloro-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292109
N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875130
(E)-N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875131
4-chloro-N-phenyl-3-(3-phenylprop-2-enoylamino)benzamide
CID 1228214
(E)-N-(4-bromo-2-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 16552812
3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 35209489
4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid
CID 108766495

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid (CID 54192223) is 4-chloro-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid is O=C(C=Cc1cccc(C(F)(F)F)c1)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid?
The InChIKey is PJIADNMPEPPFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO3/c18-13-6-5-11(16(24)25)9-14(13)22-15(23)7-4-10-2-1-3-12(8-10)17(19,20)21/h1-9H,(H,22,23)(H,24,25).
What are the key properties of 4-chloro-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid?
4-chloro-3-[3-[3-(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-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 54192223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).