3-[1-[3-(1,1-difluoroethyl)-3-methyl-2-oxopyrrolidin-1-yl]propyl]-5-fluorobenzonitrile

C17H19F3N2O — CID 142372435

IUPAC3-[1-[3-(1,1-difluoroethyl)-3-methyl-2-oxopyrrolidin-1-yl]propyl]-5-fluorobenzonitrile
SMILESCCC(c1cc(F)cc(C#N)c1)N1CCC(C)(C(C)(F)F)C1=O
InChIInChI=1S/C17H19F3N2O/c1-4-14(12-7-11(10-21)8-13(18)9-12)22-6-5-16(2,15(22)23)17(3,19)20/h7-9,14H,4-6H2,1-3H3
InChIKeyYXPGLKLKOMOBHC-UHFFFAOYSA-N
MW324.35 g/mol
LogP4.04
Rot. Bonds4

About 3-[1-[3-(1,1-difluoroethyl)-3-methyl-2-oxopyrrolidin-1-yl]propyl]-5-fluorobenzonitrile

3-[1-[3-(1,1-difluoroethyl)-3-methyl-2-oxopyrrolidin-1-yl]propyl]-5-fluorobenzonitrile (PubChem CID 142372435) has the molecular formula C17H19F3N2O and a molecular weight of 324.35 g/mol. Its IUPAC name is 3-[1-[3-(1,1-difluoroethyl)-3-methyl-2-oxopyrrolidin-1-yl]propyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[1-[3-(1,1-difluoroethyl)-3-methyl-2-oxopyrrolidin-1-yl]propyl]-5-fluorobenzonitrile
PubChem CID142372435
Molecular FormulaC17H19F3N2O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC Name3-[1-[3-(1,1-difluoroethyl)-3-methyl-2-oxopyrrolidin-1-yl]propyl]-5-fluorobenzonitrile
SMILESCCC(c1cc(F)cc(C#N)c1)N1CCC(C)(C(C)(F)F)C1=O
InChIInChI=1S/C17H19F3N2O/c1-4-14(12-7-11(10-21)8-13(18)9-12)22-6-5-16(2,15(22)23)17(3,19)20/h7-9,14H,4-6H2,1-3H3
InChIKeyYXPGLKLKOMOBHC-UHFFFAOYSA-N
XLogP4.04
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile
CID 142372438
3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile
CID 134600732
3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile
CID 174965117
3-(diaminomethyl)-5-fluorobenzonitrile
CID 156527210
1,1-difluoroethane;5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]pyridine-3-carbonitrile
CID 142372443
tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate
CID 86651093
tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate
CID 123308600
5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile
CID 134600539
3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile
CID 143478242
2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide
CID 155660876
3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile
CID 102816346
3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile
CID 171862066

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(1,1-difluoroethyl)-3-methyl-2-oxopyrrolidin-1-yl]propyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[1-[3-(1,1-difluoroethyl)-3-methyl-2-oxopyrrolidin-1-yl]propyl]-5-fluorobenzonitrile (CID 142372435) is 3-[1-[3-(1,1-difluoroethyl)-3-methyl-2-oxopyrrolidin-1-yl]propyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[1-[3-(1,1-difluoroethyl)-3-methyl-2-oxopyrrolidin-1-yl]propyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[1-[3-(1,1-difluoroethyl)-3-methyl-2-oxopyrrolidin-1-yl]propyl]-5-fluorobenzonitrile is CCC(c1cc(F)cc(C#N)c1)N1CCC(C)(C(C)(F)F)C1=O.
What is the InChIKey of 3-[1-[3-(1,1-difluoroethyl)-3-methyl-2-oxopyrrolidin-1-yl]propyl]-5-fluorobenzonitrile?
The InChIKey is YXPGLKLKOMOBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O/c1-4-14(12-7-11(10-21)8-13(18)9-12)22-6-5-16(2,15(22)23)17(3,19)20/h7-9,14H,4-6H2,1-3H3.
What are the key properties of 3-[1-[3-(1,1-difluoroethyl)-3-methyl-2-oxopyrrolidin-1-yl]propyl]-5-fluorobenzonitrile?
3-[1-[3-(1,1-difluoroethyl)-3-methyl-2-oxopyrrolidin-1-yl]propyl]-5-fluorobenzonitrile has a molecular weight of 324.35 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(1,1-difluoroethyl)-3-methyl-2-oxopyrrolidin-1-yl]propyl]-5-fluorobenzonitrile is sourced from PubChem (CID 142372435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).