N-(cyanomethyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide

C12H11FN2O — CID 146102759

IUPACN-(cyanomethyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
SMILESC=CC(=O)N(CC#N)c1ccc(F)cc1C
InChIInChI=1S/C12H11FN2O/c1-3-12(16)15(7-6-14)11-5-4-10(13)8-9(11)2/h3-5,8H,1,7H2,2H3
InChIKeyFQYYPXIJDHOGEC-UHFFFAOYSA-N
MW218.23 g/mol
LogP2.18
Rot. Bonds3

About N-(cyanomethyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide

N-(cyanomethyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide (PubChem CID 146102759) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is N-(cyanomethyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
PubChem CID146102759
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC NameN-(cyanomethyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
SMILESC=CC(=O)N(CC#N)c1ccc(F)cc1C
InChIInChI=1S/C12H11FN2O/c1-3-12(16)15(7-6-14)11-5-4-10(13)8-9(11)2/h3-5,8H,1,7H2,2H3
InChIKeyFQYYPXIJDHOGEC-UHFFFAOYSA-N
XLogP2.18
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide?
The IUPAC name of N-(cyanomethyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide (CID 146102759) is N-(cyanomethyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-(cyanomethyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide?
The canonical SMILES for N-(cyanomethyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide is C=CC(=O)N(CC#N)c1ccc(F)cc1C.
What is the InChIKey of N-(cyanomethyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide?
The InChIKey is FQYYPXIJDHOGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O/c1-3-12(16)15(7-6-14)11-5-4-10(13)8-9(11)2/h3-5,8H,1,7H2,2H3.
What are the key properties of N-(cyanomethyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide?
N-(cyanomethyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide has a molecular weight of 218.23 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 146102759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).