3-(4,4-difluoro-3-oxobut-1-enyl)iminopropanenitrile

C7H6F2N2O — CID 91210667

IUPAC3-(4,4-difluoro-3-oxobut-1-enyl)iminopropanenitrile
SMILESN#CC/C=N/C=CC(=O)C(F)F
InChIInChI=1S/C7H6F2N2O/c8-7(9)6(12)2-5-11-4-1-3-10/h2,4-5,7H,1H2/b5-2?,11-4+
InChIKeyRHMBTPHMFZHKEX-NHQWWQOCSA-N
MW172.13 g/mol
LogP1.32
Rot. Bonds4

About 3-(4,4-difluoro-3-oxobut-1-enyl)iminopropanenitrile

3-(4,4-difluoro-3-oxobut-1-enyl)iminopropanenitrile (PubChem CID 91210667) has the molecular formula C7H6F2N2O and a molecular weight of 172.13 g/mol. Its IUPAC name is 3-(4,4-difluoro-3-oxobut-1-enyl)iminopropanenitrile.

Molecular Properties

Compound Name3-(4,4-difluoro-3-oxobut-1-enyl)iminopropanenitrile
PubChem CID91210667
Molecular FormulaC7H6F2N2O
Molecular Weight172.13 g/mol
Exact Mass172.04
IUPAC Name3-(4,4-difluoro-3-oxobut-1-enyl)iminopropanenitrile
SMILESN#CC/C=N/C=CC(=O)C(F)F
InChIInChI=1S/C7H6F2N2O/c8-7(9)6(12)2-5-11-4-1-3-10/h2,4-5,7H,1H2/b5-2?,11-4+
InChIKeyRHMBTPHMFZHKEX-NHQWWQOCSA-N
XLogP1.32
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.13
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 21427158
N-[cyano(cyclopropyl)methyl]-2,2-difluoroacetamide
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3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
CID 58641605
N-[cyano(cyclohexyl)methyl]-3-(2,2-difluoroethoxy)propanamide
CID 103208226
2-(2,2-difluoroethoxy)acetonitrile
CID 82006298
3-trimethylsilyloxyiminopropanenitrile
CID 140887410
2,3-dimethylhex-3-enedinitrile
CID 54127231
2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine
CID 142996699
3-cyclohexyliminopropanenitrile
CID 54514865
N-(cyanomethyl)-N-methyl-4-propan-2-ylpiperidine-1-carboxamide
CID 176982125
3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid
CID 87850180

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoro-3-oxobut-1-enyl)iminopropanenitrile?
The IUPAC name of 3-(4,4-difluoro-3-oxobut-1-enyl)iminopropanenitrile (CID 91210667) is 3-(4,4-difluoro-3-oxobut-1-enyl)iminopropanenitrile.
What is the SMILES notation for 3-(4,4-difluoro-3-oxobut-1-enyl)iminopropanenitrile?
The canonical SMILES for 3-(4,4-difluoro-3-oxobut-1-enyl)iminopropanenitrile is N#CC/C=N/C=CC(=O)C(F)F.
What is the InChIKey of 3-(4,4-difluoro-3-oxobut-1-enyl)iminopropanenitrile?
The InChIKey is RHMBTPHMFZHKEX-NHQWWQOCSA-N. The full InChI is InChI=1S/C7H6F2N2O/c8-7(9)6(12)2-5-11-4-1-3-10/h2,4-5,7H,1H2/b5-2?,11-4+.
What are the key properties of 3-(4,4-difluoro-3-oxobut-1-enyl)iminopropanenitrile?
3-(4,4-difluoro-3-oxobut-1-enyl)iminopropanenitrile has a molecular weight of 172.13 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoro-3-oxobut-1-enyl)iminopropanenitrile is sourced from PubChem (CID 91210667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).