N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide

C13H12F2N2O — CID 170489069

IUPACN-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(F)c(C#N)c(F)c1
InChIInChI=1S/C13H12F2N2O/c1-9(18)17-5-3-2-4-10-6-12(14)11(8-16)13(15)7-10/h2,4,6-7H,3,5H2,1H3,(H,17,18)
InChIKeyNGBXOPIWCAQCQO-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.38
Rot. Bonds4

About N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide

N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide (PubChem CID 170489069) has the molecular formula C13H12F2N2O and a molecular weight of 250.25 g/mol. Its IUPAC name is N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide
PubChem CID170489069
Molecular FormulaC13H12F2N2O
Molecular Weight250.25 g/mol
Exact Mass250.09
IUPAC NameN-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(F)c(C#N)c(F)c1
InChIInChI=1S/C13H12F2N2O/c1-9(18)17-5-3-2-4-10-6-12(14)11(8-16)13(15)7-10/h2,4,6-7H,3,5H2,1H3,(H,17,18)
InChIKeyNGBXOPIWCAQCQO-UHFFFAOYSA-N
XLogP2.38
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170489764
N-[4-(4-amino-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170488732
N-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide
CID 170489005
N-[4-(3-fluoro-4-methylphenyl)but-3-enyl]acetamide
CID 170488192
N-[4-(3-cyanophenyl)but-3-enyl]acetamide
CID 170488372
N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide
CID 170488674
N-[4-[4-(chloromethyl)-3-fluorophenyl]but-3-enyl]acetamide
CID 170488498
N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide
CID 170488699
N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide
CID 170488654
N-[4-(2-cyano-4-fluorophenyl)but-3-enyl]acetamide
CID 170488687
2,6-difluoro-4-(3-hydroxyprop-1-enyl)benzonitrile
CID 169453655
N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide
CID 170488645

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide (CID 170489069) is N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1cc(F)c(C#N)c(F)c1.
What is the InChIKey of N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide?
The InChIKey is NGBXOPIWCAQCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O/c1-9(18)17-5-3-2-4-10-6-12(14)11(8-16)13(15)7-10/h2,4,6-7H,3,5H2,1H3,(H,17,18).
What are the key properties of N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide?
N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide has a molecular weight of 250.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170489069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).