[(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid

C12H8F3N3O3 — CID 90197114

IUPAC[(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid
SMILESN#C/C(=C\Nc1cccc(C(F)(F)F)c1)C(=O)NC(=O)O
InChIInChI=1S/C12H8F3N3O3/c13-12(14,15)8-2-1-3-9(4-8)17-6-7(5-16)10(19)18-11(20)21/h1-4,6,17H,(H,18,19)(H,20,21)/b7-6+
InChIKeyUNBYCBPIPRYIAF-VOTSOKGWSA-N
MW299.21 g/mol
LogP2.32
Rot. Bonds3

About [(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid

[(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid (PubChem CID 90197114) has the molecular formula C12H8F3N3O3 and a molecular weight of 299.21 g/mol. Its IUPAC name is [(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid.

Molecular Properties

Compound Name[(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid
PubChem CID90197114
Molecular FormulaC12H8F3N3O3
Molecular Weight299.21 g/mol
Exact Mass299.05
IUPAC Name[(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid
SMILESN#C/C(=C\Nc1cccc(C(F)(F)F)c1)C(=O)NC(=O)O
InChIInChI=1S/C12H8F3N3O3/c13-12(14,15)8-2-1-3-9(4-8)17-6-7(5-16)10(19)18-11(20)21/h1-4,6,17H,(H,18,19)(H,20,21)/b7-6+
InChIKeyUNBYCBPIPRYIAF-VOTSOKGWSA-N
XLogP2.32
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.32
H-Bond Donors ≤ 53
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

ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 144521542
2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845440
ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108822043
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108850662
(Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 108862166
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826228
(Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826138
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108825771
(Z)-2-cyano-3-[(3-methyl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826411
(Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108842312
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249

Frequently Asked Questions

What is the IUPAC name of [(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid?
The IUPAC name of [(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid (CID 90197114) is [(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid.
What is the SMILES notation for [(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid?
The canonical SMILES for [(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid is N#C/C(=C\Nc1cccc(C(F)(F)F)c1)C(=O)NC(=O)O.
What is the InChIKey of [(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid?
The InChIKey is UNBYCBPIPRYIAF-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H8F3N3O3/c13-12(14,15)8-2-1-3-9(4-8)17-6-7(5-16)10(19)18-11(20)21/h1-4,6,17H,(H,18,19)(H,20,21)/b7-6+.
What are the key properties of [(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid?
[(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid has a molecular weight of 299.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid is sourced from PubChem (CID 90197114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).