1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpiperidine-4-carbonitrile

C12H18F2N2O2 — CID 103526870

IUPAC1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(C(=O)CCOCC(F)F)CC1
InChIInChI=1S/C12H18F2N2O2/c1-12(9-15)3-5-16(6-4-12)11(17)2-7-18-8-10(13)14/h10H,2-8H2,1H3
InChIKeyMTSWTVMLKHSNTE-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.81
Rot. Bonds5

About 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpiperidine-4-carbonitrile

1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpiperidine-4-carbonitrile (PubChem CID 103526870) has the molecular formula C12H18F2N2O2 and a molecular weight of 260.28 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpiperidine-4-carbonitrile
PubChem CID103526870
Molecular FormulaC12H18F2N2O2
Molecular Weight260.28 g/mol
Exact Mass260.13
IUPAC Name1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(C(=O)CCOCC(F)F)CC1
InChIInChI=1S/C12H18F2N2O2/c1-12(9-15)3-5-16(6-4-12)11(17)2-7-18-8-10(13)14/h10H,2-8H2,1H3
InChIKeyMTSWTVMLKHSNTE-UHFFFAOYSA-N
XLogP1.81
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methoxyethoxy)acetyl]-4-methylpiperidine-4-carbonitrile
CID 113368421
3-(2,2-difluoroethoxy)-1-(3,3-dimethylpiperazin-1-yl)propan-1-one
CID 103206298
4-methyl-1-octanoylpiperidine-4-carbonitrile
CID 113364826
4-cyano-4-methylpiperidine-1-carboxamide
CID 103975376
4-[3-(2,2-difluoroethoxy)propanoyl]-3,3-dimethylpiperazin-2-one
CID 103209266
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(2,2-difluoroethoxy)propan-1-one
CID 103209701
3-(2,2-difluoroethoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one
CID 103209063
3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one
CID 103209719
2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]-N'-hydroxyethanimidamide
CID 103211602
(3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085463
3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 103209043
3-(2,2-difluoroethoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224846

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpiperidine-4-carbonitrile (CID 103526870) is 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpiperidine-4-carbonitrile is CC1(C#N)CCN(C(=O)CCOCC(F)F)CC1.
What is the InChIKey of 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is MTSWTVMLKHSNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O2/c1-12(9-15)3-5-16(6-4-12)11(17)2-7-18-8-10(13)14/h10H,2-8H2,1H3.
What are the key properties of 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpiperidine-4-carbonitrile?
1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 260.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 103526870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).