3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide

C13H8ClF3N2O — CID 171316212

IUPAC3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide
SMILESN#CC(=Cc1cc(F)c(F)c(Cl)c1F)C(=O)NC1CC1
InChIInChI=1S/C13H8ClF3N2O/c14-10-11(16)6(4-9(15)12(10)17)3-7(5-18)13(20)19-8-1-2-8/h3-4,8H,1-2H2,(H,19,20)
InChIKeyUQYTWLDRZYYYMY-UHFFFAOYSA-N
MW300.67 g/mol
LogP2.94
Rot. Bonds3

About 3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide

3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide (PubChem CID 171316212) has the molecular formula C13H8ClF3N2O and a molecular weight of 300.67 g/mol. Its IUPAC name is 3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide
PubChem CID171316212
Molecular FormulaC13H8ClF3N2O
Molecular Weight300.67 g/mol
Exact Mass300.03
IUPAC Name3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide
SMILESN#CC(=Cc1cc(F)c(F)c(Cl)c1F)C(=O)NC1CC1
InChIInChI=1S/C13H8ClF3N2O/c14-10-11(16)6(4-9(15)12(10)17)3-7(5-18)13(20)19-8-1-2-8/h3-4,8H,1-2H2,(H,19,20)
InChIKeyUQYTWLDRZYYYMY-UHFFFAOYSA-N
XLogP2.94
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.67
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide
CID 8865669
(Z)-2-cyano-N-cyclopentyl-3-(2-fluorophenyl)prop-2-enamide
CID 51322190
(E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 6004554
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 7967077
(E)-2-cyano-N-cyclohexyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2387889
(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 21207038
(E)-2-cyano-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoic acid
CID 87390668
3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid
CID 57397719
(E)-2-cyano-N-cyclopropyl-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126209937
(E)-3-(4-anilinophenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 9045344
(E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 1146055
(E)-2-cyano-N-[4-[[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 5467485

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide?
The IUPAC name of 3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide (CID 171316212) is 3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide.
What is the SMILES notation for 3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide?
The canonical SMILES for 3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide is N#CC(=Cc1cc(F)c(F)c(Cl)c1F)C(=O)NC1CC1.
What is the InChIKey of 3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide?
The InChIKey is UQYTWLDRZYYYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O/c14-10-11(16)6(4-9(15)12(10)17)3-7(5-18)13(20)19-8-1-2-8/h3-4,8H,1-2H2,(H,19,20).
What are the key properties of 3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide?
3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide has a molecular weight of 300.67 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide is sourced from PubChem (CID 171316212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).