2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetic acid

C11H19F2NO2 — CID 84698559

IUPAC2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetic acid
SMILESCC(F)(F)CCN1CCC(CC(=O)O)CC1
InChIInChI=1S/C11H19F2NO2/c1-11(12,13)4-7-14-5-2-9(3-6-14)8-10(15)16/h9H,2-8H2,1H3,(H,15,16)
InChIKeyHYBNKDBHHCQDQF-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.22
Rot. Bonds5

About 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetic acid

2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetic acid (PubChem CID 84698559) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetic acid
PubChem CID84698559
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Name2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetic acid
SMILESCC(F)(F)CCN1CCC(CC(=O)O)CC1
InChIInChI=1S/C11H19F2NO2/c1-11(12,13)4-7-14-5-2-9(3-6-14)8-10(15)16/h9H,2-8H2,1H3,(H,15,16)
InChIKeyHYBNKDBHHCQDQF-UHFFFAOYSA-N
XLogP2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]acetic acid
CID 79605681
2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetaldehyde
CID 84684721
2-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]acetic acid
CID 116616826
2-(1-propylpiperidin-4-yl)acetic acid;hydrochloride
CID 75530728
2-[1-[3-(methylamino)-3-oxopropyl]piperidin-4-yl]acetic acid
CID 79609077
N-methyl-2-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]acetamide
CID 50968311
2-[1-(3,3-dimethylbutyl)azetidin-3-yl]acetic acid
CID 64618314
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950
1-(3,3-difluorobutyl)piperidine-3-carboxylic acid
CID 84686575
2-(1-ethylazepan-4-yl)acetic acid
CID 65075692
2-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]acetic acid
CID 119178332
2-[1-(cyclopentylmethyl)piperidin-4-yl]acetic acid
CID 79608698

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetic acid (CID 84698559) is 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetic acid is CC(F)(F)CCN1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetic acid?
The InChIKey is HYBNKDBHHCQDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-11(12,13)4-7-14-5-2-9(3-6-14)8-10(15)16/h9H,2-8H2,1H3,(H,15,16).
What are the key properties of 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetic acid?
2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetic acid has a molecular weight of 235.27 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 84698559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).