N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide

C13H11F3N2O — CID 169069663

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O/c1-8(2)5-12(19)18-10-4-3-9(7-17)11(6-10)13(14,15)16/h3-6H,1-2H3,(H,18,19)
InChIKeyPPTJZIVJNZOZAK-UHFFFAOYSA-N
MW268.24 g/mol
LogP3.48
Rot. Bonds2

About N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide (PubChem CID 169069663) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
PubChem CID169069663
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O/c1-8(2)5-12(19)18-10-4-3-9(7-17)11(6-10)13(14,15)16/h3-6H,1-2H3,(H,18,19)
InChIKeyPPTJZIVJNZOZAK-UHFFFAOYSA-N
XLogP3.48
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 53.48
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

(E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide
CID 156842002
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 42997959
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide
CID 166405613
dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate
CID 168567327
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193474
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
(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
5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide
CID 107910213
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea
CID 116509070
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide (CID 169069663) is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide?
The InChIKey is PPTJZIVJNZOZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O/c1-8(2)5-12(19)18-10-4-3-9(7-17)11(6-10)13(14,15)16/h3-6H,1-2H3,(H,18,19).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide has a molecular weight of 268.24 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide is sourced from PubChem (CID 169069663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).