(3S)-5,5-difluoro-1-methylpiperidine-3-carbonitrile

C7H10F2N2 — CID 118178409

IUPAC(3S)-5,5-difluoro-1-methylpiperidine-3-carbonitrile
SMILESCN1C[C@@H](C#N)CC(F)(F)C1
InChIInChI=1S/C7H10F2N2/c1-11-4-6(3-10)2-7(8,9)5-11/h6H,2,4-5H2,1H3/t6-/m1/s1
InChIKeyHBJPXUWMSXKNFN-ZCFIWIBFSA-N
MW160.17 g/mol
LogP1.10
Rot. Bonds

About (3S)-5,5-difluoro-1-methylpiperidine-3-carbonitrile

(3S)-5,5-difluoro-1-methylpiperidine-3-carbonitrile (PubChem CID 118178409) has the molecular formula C7H10F2N2 and a molecular weight of 160.17 g/mol. Its IUPAC name is (3S)-5,5-difluoro-1-methylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-5,5-difluoro-1-methylpiperidine-3-carbonitrile
PubChem CID118178409
Molecular FormulaC7H10F2N2
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Name(3S)-5,5-difluoro-1-methylpiperidine-3-carbonitrile
SMILESCN1C[C@@H](C#N)CC(F)(F)C1
InChIInChI=1S/C7H10F2N2/c1-11-4-6(3-10)2-7(8,9)5-11/h6H,2,4-5H2,1H3/t6-/m1/s1
InChIKeyHBJPXUWMSXKNFN-ZCFIWIBFSA-N
XLogP1.10
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methylpiperidine-3-carbonitrile
CID 18941139
(3R)-1-methyl-3-(trifluoromethyl)piperidine
CID 1541695
(3S)-1-methyl-3-(trifluoromethyl)piperidine
CID 1541696
1-Methyl-3-(trifluoromethyl)piperidine
CID 4486325
3,3-Difluoro-1,5-dimethylpiperidine
CID 44239458
1-(2,2,2-Trifluoroethyl)piperidine-4-carbonitrile
CID 62076657
3-Methyl-1-(trifluoromethyl)piperidine
CID 68099688
1,3-Dimethyl-4,4-difluoropiperidine
CID 71656082
1-(2-Fluoroethyl)piperidine-4-carbonitrile
CID 80602210
1-Ethyl-4-fluoropiperidine-4-carbonitrile
CID 89409612
(3R)-3-(difluoromethyl)-1-methylpiperidine
CID 89634557
4-Fluoro-1-methylpiperidine-4-carbonitrile
CID 89742031

Frequently Asked Questions

What is the IUPAC name of (3S)-5,5-difluoro-1-methylpiperidine-3-carbonitrile?
The IUPAC name of (3S)-5,5-difluoro-1-methylpiperidine-3-carbonitrile (CID 118178409) is (3S)-5,5-difluoro-1-methylpiperidine-3-carbonitrile.
What is the SMILES notation for (3S)-5,5-difluoro-1-methylpiperidine-3-carbonitrile?
The canonical SMILES for (3S)-5,5-difluoro-1-methylpiperidine-3-carbonitrile is CN1C[C@@H](C#N)CC(F)(F)C1.
What is the InChIKey of (3S)-5,5-difluoro-1-methylpiperidine-3-carbonitrile?
The InChIKey is HBJPXUWMSXKNFN-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H10F2N2/c1-11-4-6(3-10)2-7(8,9)5-11/h6H,2,4-5H2,1H3/t6-/m1/s1.
What are the key properties of (3S)-5,5-difluoro-1-methylpiperidine-3-carbonitrile?
(3S)-5,5-difluoro-1-methylpiperidine-3-carbonitrile has a molecular weight of 160.17 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,5-difluoro-1-methylpiperidine-3-carbonitrile is sourced from PubChem (CID 118178409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).