(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide

C18H15FN2O — CID 51167071

IUPAC(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2ccccc2F)c1C
InChIInChI=1S/C18H15FN2O/c1-12-6-5-9-17(13(12)2)21-18(22)15(11-20)10-14-7-3-4-8-16(14)19/h3-10H,1-2H3,(H,21,22)/b15-10+
InChIKeyIZQAQHYLPRRULN-XNTDXEJSSA-N
MW294.33 g/mol
LogP3.99
Rot. Bonds3

About (E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide

(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide (PubChem CID 51167071) has the molecular formula C18H15FN2O and a molecular weight of 294.33 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
PubChem CID51167071
Molecular FormulaC18H15FN2O
Molecular Weight294.33 g/mol
Exact Mass294.12
IUPAC Name(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2ccccc2F)c1C
InChIInChI=1S/C18H15FN2O/c1-12-6-5-9-17(13(12)2)21-18(22)15(11-20)10-14-7-3-4-8-16(14)19/h3-10H,1-2H3,(H,21,22)/b15-10+
InChIKeyIZQAQHYLPRRULN-XNTDXEJSSA-N
XLogP3.99
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-2-cyano-N-(2,4-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 7969019
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 27129602
(Z)-2-cyano-3-(2-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 51167138
(Z)-2-cyano-3-(2,5-dimethylfuran-3-yl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 21374236
2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
CID 4056707
(Z)-2-cyano-3-(2-fluorophenyl)-N-methylprop-2-enamide
CID 19183427
3-(2-chlorophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 4796926
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide
CID 7967346
2-cyano-3-(2-fluorophenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 4517104
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126229021
(Z)-N-(3-bromophenyl)-2-cyano-3-(2-fluorophenyl)prop-2-enamide
CID 878957
(Z)-2-cyano-3-(2-fluorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 51166998

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide (CID 51167071) is (E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C/c2ccccc2F)c1C.
What is the InChIKey of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide?
The InChIKey is IZQAQHYLPRRULN-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H15FN2O/c1-12-6-5-9-17(13(12)2)21-18(22)15(11-20)10-14-7-3-4-8-16(14)19/h3-10H,1-2H3,(H,21,22)/b15-10+.
What are the key properties of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide?
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide has a molecular weight of 294.33 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 51167071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).