(Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile

C17H11F3N2O2 — CID 22302401

IUPAC(Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccccc1)C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)24-15-8-6-12(7-9-15)16(23)13(10-21)11-22-14-4-2-1-3-5-14/h1-9,11,22H/b13-11-
InChIKeyYZXJWBVGICCZCP-QBFSEMIESA-N
MW332.28 g/mol
LogP4.29
Rot. Bonds5

About (Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile

(Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile (PubChem CID 22302401) has the molecular formula C17H11F3N2O2 and a molecular weight of 332.28 g/mol. Its IUPAC name is (Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile
PubChem CID22302401
Molecular FormulaC17H11F3N2O2
Molecular Weight332.28 g/mol
Exact Mass332.08
IUPAC Name(Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccccc1)C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)24-15-8-6-12(7-9-15)16(23)13(10-21)11-22-14-4-2-1-3-5-14/h1-9,11,22H/b13-11-
InChIKeyYZXJWBVGICCZCP-QBFSEMIESA-N
XLogP4.29
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile
CID 11559806
3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile
CID 67024226
N'-phenyl-4-(trifluoromethoxy)benzohydrazide
CID 78774950
2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 4069487
2-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 70481934
1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 4693388
(E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile
CID 163936740
4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823324
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
(Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849606
(E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile
CID 2744918
CID 175394563
CID 175394563

Frequently Asked Questions

What is the IUPAC name of (Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile (CID 22302401) is (Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile is N#C/C(=C/Nc1ccccc1)C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile?
The InChIKey is YZXJWBVGICCZCP-QBFSEMIESA-N. The full InChI is InChI=1S/C17H11F3N2O2/c18-17(19,20)24-15-8-6-12(7-9-15)16(23)13(10-21)11-22-14-4-2-1-3-5-14/h1-9,11,22H/b13-11-.
What are the key properties of (Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile?
(Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile has a molecular weight of 332.28 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile is sourced from PubChem (CID 22302401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).