(Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile

C16H16F3N3O — CID 108862166

IUPAC(Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESN#C/C(=C/Nc1cccc(C(F)(F)F)c1)C(=O)N1CCCCC1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)13-5-4-6-14(9-13)21-11-12(10-20)15(23)22-7-2-1-3-8-22/h4-6,9,11,21H,1-3,7-8H2/b12-11-
InChIKeyTZZAGPGLBKNGDY-QXMHVHEDSA-N
MW323.32 g/mol
LogP3.54
Rot. Bonds3

About (Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile

(Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile (PubChem CID 108862166) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is (Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
PubChem CID108862166
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name(Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESN#C/C(=C/Nc1cccc(C(F)(F)F)c1)C(=O)N1CCCCC1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)13-5-4-6-14(9-13)21-11-12(10-20)15(23)22-7-2-1-3-8-22/h4-6,9,11,21H,1-3,7-8H2/b12-11-
InChIKeyTZZAGPGLBKNGDY-QXMHVHEDSA-N
XLogP3.54
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 108838035
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile
CID 108832676
[(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid
CID 90197114
(Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826267
(Z)-2-(piperazine-1-carbonyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile
CID 108820093
(Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862041
ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(3-methylanilino)prop-2-enenitrile
CID 108841093
(Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862471
1-[(Z)-2-cyano-3-(3-hydroxyanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832066
(Z)-3-(4-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862238
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108822043

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile (CID 108862166) is (Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile is N#C/C(=C/Nc1cccc(C(F)(F)F)c1)C(=O)N1CCCCC1.
What is the InChIKey of (Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile?
The InChIKey is TZZAGPGLBKNGDY-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H16F3N3O/c17-16(18,19)13-5-4-6-14(9-13)21-11-12(10-20)15(23)22-7-2-1-3-8-22/h4-6,9,11,21H,1-3,7-8H2/b12-11-.
What are the key properties of (Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile?
(Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile has a molecular weight of 323.32 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile is sourced from PubChem (CID 108862166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).