2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide

C12H14F2N2O — CID 105381622

IUPAC2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide
SMILESC=CCCCN(C)C(=O)c1ccnc(F)c1F
InChIInChI=1S/C12H14F2N2O/c1-3-4-5-8-16(2)12(17)9-6-7-15-11(14)10(9)13/h3,6-7H,1,4-5,8H2,2H3
InChIKeyMCIMXXNYQQESNQ-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.40
Rot. Bonds5

About 2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide

2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide (PubChem CID 105381622) has the molecular formula C12H14F2N2O and a molecular weight of 240.25 g/mol. Its IUPAC name is 2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide.

Molecular Properties

Compound Name2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide
PubChem CID105381622
Molecular FormulaC12H14F2N2O
Molecular Weight240.25 g/mol
Exact Mass240.11
IUPAC Name2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide
SMILESC=CCCCN(C)C(=O)c1ccnc(F)c1F
InChIInChI=1S/C12H14F2N2O/c1-3-4-5-8-16(2)12(17)9-6-7-15-11(14)10(9)13/h3,6-7H,1,4-5,8H2,2H3
InChIKeyMCIMXXNYQQESNQ-UHFFFAOYSA-N
XLogP2.40
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-N-methyl-N-pent-4-enylbenzamide
CID 115640332
methyl 3-[(2,3-difluoropyridine-4-carbonyl)-methylamino]propanoate
CID 105381063
2,3-difluoro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 105380282
4-fluoro-N-methyl-N-pent-4-enylbenzamide
CID 115640348
N-[2-(dimethylamino)-2-oxoethyl]-2,3-difluoro-N-methylpyridine-4-carboxamide
CID 105380365
2,3-difluoro-N-methyl-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide
CID 105380304
N-(cyclobutylmethyl)-2,3-difluoro-N-methylpyridine-4-carboxamide
CID 105381168
2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide
CID 107122329
2-bromo-N,5-dimethyl-N-pent-4-enylbenzamide
CID 115702280
N-[2-(tert-butylamino)-2-oxoethyl]-2,3-difluoro-N-methylpyridine-4-carboxamide
CID 105380465
2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119185968
2,3-difluoro-N-[(3-fluorophenyl)methyl]-N-methylpyridine-4-carboxamide
CID 105380305

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide?
The IUPAC name of 2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide (CID 105381622) is 2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide.
What is the SMILES notation for 2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide?
The canonical SMILES for 2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide is C=CCCCN(C)C(=O)c1ccnc(F)c1F.
What is the InChIKey of 2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide?
The InChIKey is MCIMXXNYQQESNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O/c1-3-4-5-8-16(2)12(17)9-6-7-15-11(14)10(9)13/h3,6-7H,1,4-5,8H2,2H3.
What are the key properties of 2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide?
2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide has a molecular weight of 240.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide is sourced from PubChem (CID 105381622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).