1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile

C13H18F2N2O — CID 146107630

IUPAC1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile
SMILESN#CC1(CC(=O)N2CCC(F)(F)C2)CCCCC1
InChIInChI=1S/C13H18F2N2O/c14-13(15)6-7-17(10-13)11(18)8-12(9-16)4-2-1-3-5-12/h1-8,10H2
InChIKeyFQYOTWHMJGDGPZ-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.72
Rot. Bonds2

About 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile

1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile (PubChem CID 146107630) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile
PubChem CID146107630
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile
SMILESN#CC1(CC(=O)N2CCC(F)(F)C2)CCCCC1
InChIInChI=1S/C13H18F2N2O/c14-13(15)6-7-17(10-13)11(18)8-12(9-16)4-2-1-3-5-12/h1-8,10H2
InChIKeyFQYOTWHMJGDGPZ-UHFFFAOYSA-N
XLogP2.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one
CID 130744097
potassium 2-(1-cyanocyclohexyl)acetate
CID 23672403
1-[2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]cyclohexane-1-carbonitrile
CID 154797698
N-[1-[2-(1-cyanocyclobutyl)acetyl]-3-methylpyrrolidin-3-yl]-2-ethoxybutanamide
CID 166372205
1-(3,3-difluoropiperidin-1-yl)propan-1-one
CID 89382158
1-(3,3-difluoropiperidine-1-carbonyl)cyclobutane-1-carbonitrile
CID 116991513
1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile
CID 13440740
3-(2-azaspiro[4.4]nonan-2-yl)-3-oxopropanenitrile
CID 130168272
1-(3,3-difluoropyrrolidin-1-yl)-2-pyrrolidin-3-ylethanone
CID 116991691
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
3,3-difluoro-N-propan-2-ylpyrrolidine-1-carboxamide
CID 118330204
tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate
CID 130067972

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile (CID 146107630) is 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile is N#CC1(CC(=O)N2CCC(F)(F)C2)CCCCC1.
What is the InChIKey of 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile?
The InChIKey is FQYOTWHMJGDGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c14-13(15)6-7-17(10-13)11(18)8-12(9-16)4-2-1-3-5-12/h1-8,10H2.
What are the key properties of 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile?
1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile has a molecular weight of 256.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 146107630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).