2-[3-(1,1-difluoroethyl)piperidin-1-yl]butanoic acid

C11H19F2NO2 — CID 121202512

IUPAC2-[3-(1,1-difluoroethyl)piperidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCCC(C(C)(F)F)C1
InChIInChI=1S/C11H19F2NO2/c1-3-9(10(15)16)14-6-4-5-8(7-14)11(2,12)13/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyYEEPSCZVBTUDQZ-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.22
Rot. Bonds4

About 2-[3-(1,1-difluoroethyl)piperidin-1-yl]butanoic acid

2-[3-(1,1-difluoroethyl)piperidin-1-yl]butanoic acid (PubChem CID 121202512) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)piperidin-1-yl]butanoic acid
PubChem CID121202512
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Name2-[3-(1,1-difluoroethyl)piperidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCCC(C(C)(F)F)C1
InChIInChI=1S/C11H19F2NO2/c1-3-9(10(15)16)14-6-4-5-8(7-14)11(2,12)13/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyYEEPSCZVBTUDQZ-UHFFFAOYSA-N
XLogP2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylpiperidin-1-yl)butanoic acid
CID 43235109
(2R)-2-[(3R)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]butanoic acid
CID 129495909
(2R)-2-[(3R)-3-(methoxymethyl)piperidin-1-yl]butanoic acid
CID 129414278
2-[3-(ethylaminomethyl)piperidin-1-yl]butanoic acid
CID 64662613
(2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 129494733
2-(azocan-1-yl)butanoic acid
CID 43808973
(2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid
CID 129413724
2-(3-piperidin-1-ylpyrrolidin-1-yl)butanoic acid
CID 63170614
3-[3-(1,1-difluoroethyl)piperidin-1-yl]propanoic acid
CID 121202511
2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid
CID 81199050
1-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-2-(methylamino)ethanone
CID 129496940
(2R)-2-[(3R,4S)-3-ethyl-4-hydroxypiperidin-1-yl]butanoic acid
CID 129445747

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)piperidin-1-yl]butanoic acid?
The IUPAC name of 2-[3-(1,1-difluoroethyl)piperidin-1-yl]butanoic acid (CID 121202512) is 2-[3-(1,1-difluoroethyl)piperidin-1-yl]butanoic acid.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)piperidin-1-yl]butanoic acid?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)piperidin-1-yl]butanoic acid is CCC(C(=O)O)N1CCCC(C(C)(F)F)C1.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)piperidin-1-yl]butanoic acid?
The InChIKey is YEEPSCZVBTUDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-3-9(10(15)16)14-6-4-5-8(7-14)11(2,12)13/h8-9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[3-(1,1-difluoroethyl)piperidin-1-yl]butanoic acid?
2-[3-(1,1-difluoroethyl)piperidin-1-yl]butanoic acid has a molecular weight of 235.27 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 121202512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).