3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid

C16H21F2NO2 — CID 81048636

IUPAC3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(Cc2c(F)cccc2F)C1
InChIInChI=1S/C16H21F2NO2/c1-11(8-16(20)21)12-4-3-7-19(9-12)10-13-14(17)5-2-6-15(13)18/h2,5-6,11-12H,3-4,7-10H2,1H3,(H,20,21)
InChIKeyPPMSKNDRZFYPJR-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.29
Rot. Bonds5

About 3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid

3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid (PubChem CID 81048636) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid
PubChem CID81048636
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(Cc2c(F)cccc2F)C1
InChIInChI=1S/C16H21F2NO2/c1-11(8-16(20)21)12-4-3-7-19(9-12)10-13-14(17)5-2-6-15(13)18/h2,5-6,11-12H,3-4,7-10H2,1H3,(H,20,21)
InChIKeyPPMSKNDRZFYPJR-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid
CID 107693829
3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid
CID 81046962
N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119884021
2-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetic acid
CID 65060111
3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid
CID 114454980
(3R)-3-[[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-N,N-dimethylbutanamide
CID 97231897
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]ethanamine
CID 63848044
3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid
CID 81046459
3-[1-[2-(diethylamino)ethyl]piperidin-3-yl]butanoic acid
CID 81047036
1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 86817506
[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 129380640
3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid
CID 81048429

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid (CID 81048636) is 3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(Cc2c(F)cccc2F)C1.
What is the InChIKey of 3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid?
The InChIKey is PPMSKNDRZFYPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-11(8-16(20)21)12-4-3-7-19(9-12)10-13-14(17)5-2-6-15(13)18/h2,5-6,11-12H,3-4,7-10H2,1H3,(H,20,21).
What are the key properties of 3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid?
3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid has a molecular weight of 297.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81048636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).