1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile

C17H21F3N2O — CID 142372438

IUPAC1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile
SMILESCC(F)F.CCC(c1cc(F)cc(C#N)c1)N1CCC(C)C1=O
InChIInChI=1S/C15H17FN2O.C2H4F2/c1-3-14(18-5-4-10(2)15(18)19)12-6-11(9-17)7-13(16)8-12;1-2(3)4/h6-8,10,14H,3-5H2,1-2H3;2H,1H3
InChIKeyFIQABIJMXLMHRV-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.29
Rot. Bonds3

About 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile

1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile (PubChem CID 142372438) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile.

Molecular Properties

Compound Name1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile
PubChem CID142372438
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile
SMILESCC(F)F.CCC(c1cc(F)cc(C#N)c1)N1CCC(C)C1=O
InChIInChI=1S/C15H17FN2O.C2H4F2/c1-3-14(18-5-4-10(2)15(18)19)12-6-11(9-17)7-13(16)8-12;1-2(3)4/h6-8,10,14H,3-5H2,1-2H3;2H,1H3
InChIKeyFIQABIJMXLMHRV-UHFFFAOYSA-N
XLogP4.29
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-difluoroethane;5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]pyridine-3-carbonitrile
CID 142372443
3-[1-[3-(1,1-difluoroethyl)-3-methyl-2-oxopyrrolidin-1-yl]propyl]-5-fluorobenzonitrile
CID 142372435
3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 102817261
3-[(3S,6R,8S)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile
CID 134600847
1-[(3-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745068
3-(diaminomethyl)-5-fluorobenzonitrile
CID 156527210
3-[(3R)-6-ethyl-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
CID 139545532
3-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
CID 134600763
3-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 142649009
3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile
CID 102816061
3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
CID 134589322
2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide
CID 155660876

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile?
The IUPAC name of 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile (CID 142372438) is 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile.
What is the SMILES notation for 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile?
The canonical SMILES for 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile is CC(F)F.CCC(c1cc(F)cc(C#N)c1)N1CCC(C)C1=O.
What is the InChIKey of 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile?
The InChIKey is FIQABIJMXLMHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O.C2H4F2/c1-3-14(18-5-4-10(2)15(18)19)12-6-11(9-17)7-13(16)8-12;1-2(3)4/h6-8,10,14H,3-5H2,1-2H3;2H,1H3.
What are the key properties of 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile?
1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile has a molecular weight of 326.36 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile is sourced from PubChem (CID 142372438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).