N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-oxobutanamide

C18H12ClF3N2O2 — CID 91896054

IUPACN-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-oxobutanamide
SMILESCC(=O)C(C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1C(F)(F)F
InChIInChI=1S/C18H12ClF3N2O2/c1-10(25)13(9-23)17(26)24-16-7-6-11(8-14(16)18(20,21)22)12-4-2-3-5-15(12)19/h2-8,13H,1H3,(H,24,26)
InChIKeyBLYQMOIAQKSNEI-UHFFFAOYSA-N
MW380.75 g/mol
LogP4.69
Rot. Bonds4

About N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-oxobutanamide

N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-oxobutanamide (PubChem CID 91896054) has the molecular formula C18H12ClF3N2O2 and a molecular weight of 380.75 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-oxobutanamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-oxobutanamide
PubChem CID91896054
Molecular FormulaC18H12ClF3N2O2
Molecular Weight380.75 g/mol
Exact Mass380.05
IUPAC NameN-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-oxobutanamide
SMILESCC(=O)C(C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1C(F)(F)F
InChIInChI=1S/C18H12ClF3N2O2/c1-10(25)13(9-23)17(26)24-16-7-6-11(8-14(16)18(20,21)22)12-4-2-3-5-15(12)19/h2-8,13H,1H3,(H,24,26)
InChIKeyBLYQMOIAQKSNEI-UHFFFAOYSA-N
XLogP4.69
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.75
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-{2',3-dichloro-[1,1'-biphenyl]-4-yl}-3-oxobutanamide
CID 91896053
N-(3-chloro-(1,1'-biphenyl)-4-yl)-2-cyano-3-oxobutanamide
CID 91896064
(2Z)-N-(2'-chloro-(1,1'-biphenyl)-4-yl)-2-cyano-3-hydroxybut-2-enamide
CID 54727983
(2z)-N-[2'-chloro-3-(trifluoromethyl)biphenyl-4-yl]-2-cyano-3-hydroxybut-2-enamide
CID 54727974
Cyanohydroxybutenamide, 23
CID 91896059
Cyanohydroxybutenamide, 10
CID 91896052
Cyanohydroxybutenamide, 20
CID 91896056
Cyanohydroxybutenamide, 22
CID 91896058
Cyanohydroxybutenamide, 24
CID 91896060
Cyanohydroxybutenamide, 25
CID 91896061
Cyanohydroxybutenamide, 26
CID 91896062
Cyanohydroxybutenamide, 27
CID 91896063

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-oxobutanamide?
The IUPAC name of N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-oxobutanamide (CID 91896054) is N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-oxobutanamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-oxobutanamide?
The canonical SMILES for N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-oxobutanamide is CC(=O)C(C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-oxobutanamide?
The InChIKey is BLYQMOIAQKSNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2/c1-10(25)13(9-23)17(26)24-16-7-6-11(8-14(16)18(20,21)22)12-4-2-3-5-15(12)19/h2-8,13H,1H3,(H,24,26).
What are the key properties of N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-oxobutanamide?
N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-oxobutanamide has a molecular weight of 380.75 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-oxobutanamide is sourced from PubChem (CID 91896054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).