(E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide

C18H12F4N2O — CID 156842002

IUPAC(E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide
SMILESC/C(=C\C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C18H12F4N2O/c1-11(12-2-5-14(19)6-3-12)8-17(25)24-15-7-4-13(10-23)16(9-15)18(20,21)22/h2-9H,1H3,(H,24,25)/b11-8+
InChIKeyWNJYPAZSNCXPED-DHZHZOJOSA-N
MW348.30 g/mol
LogP4.76
Rot. Bonds3

About (E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide

(E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide (PubChem CID 156842002) has the molecular formula C18H12F4N2O and a molecular weight of 348.30 g/mol. Its IUPAC name is (E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide
PubChem CID156842002
Molecular FormulaC18H12F4N2O
Molecular Weight348.30 g/mol
Exact Mass348.09
IUPAC Name(E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide
SMILESC/C(=C\C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C18H12F4N2O/c1-11(12-2-5-14(19)6-3-12)8-17(25)24-15-7-4-13(10-23)16(9-15)18(20,21)22/h2-9H,1H3,(H,24,25)/b11-8+
InChIKeyWNJYPAZSNCXPED-DHZHZOJOSA-N
XLogP4.76
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide
CID 166405613
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate
CID 168567327
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-oxopropanamide
CID 143610755
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 23134401
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193474
1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea
CID 18753317
(2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 46893554
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide?
The IUPAC name of (E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide (CID 156842002) is (E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide.
What is the SMILES notation for (E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide?
The canonical SMILES for (E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide is C/C(=C\C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of (E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide?
The InChIKey is WNJYPAZSNCXPED-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H12F4N2O/c1-11(12-2-5-14(19)6-3-12)8-17(25)24-15-7-4-13(10-23)16(9-15)18(20,21)22/h2-9H,1H3,(H,24,25)/b11-8+.
What are the key properties of (E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide?
(E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide has a molecular weight of 348.30 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide is sourced from PubChem (CID 156842002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).