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

C14H17F2NO2 — CID 166169219

IUPAC2-[3,3-difluoro-4-(3-methylphenyl)piperidin-1-yl]acetic acid
SMILESCc1cccc(C2CCN(CC(=O)O)CC2(F)F)c1
InChIInChI=1S/C14H17F2NO2/c1-10-3-2-4-11(7-10)12-5-6-17(8-13(18)19)9-14(12,15)16/h2-4,7,12H,5-6,8-9H2,1H3,(H,18,19)
InChIKeyKDJPHOIOMXAHGU-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.50
Rot. Bonds3

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

2-[3,3-difluoro-4-(3-methylphenyl)piperidin-1-yl]acetic acid (PubChem CID 166169219) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 2-[3,3-difluoro-4-(3-methylphenyl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3,3-difluoro-4-(3-methylphenyl)piperidin-1-yl]acetic acid
PubChem CID166169219
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name2-[3,3-difluoro-4-(3-methylphenyl)piperidin-1-yl]acetic acid
SMILESCc1cccc(C2CCN(CC(=O)O)CC2(F)F)c1
InChIInChI=1S/C14H17F2NO2/c1-10-3-2-4-11(7-10)12-5-6-17(8-13(18)19)9-14(12,15)16/h2-4,7,12H,5-6,8-9H2,1H3,(H,18,19)
InChIKeyKDJPHOIOMXAHGU-UHFFFAOYSA-N
XLogP2.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-4-(3-methylphenyl)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[3,3-difluoro-4-(3-methylphenyl)piperidin-1-yl]acetic acid (CID 166169219) is 2-[3,3-difluoro-4-(3-methylphenyl)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3,3-difluoro-4-(3-methylphenyl)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[3,3-difluoro-4-(3-methylphenyl)piperidin-1-yl]acetic acid is Cc1cccc(C2CCN(CC(=O)O)CC2(F)F)c1.
What is the InChIKey of 2-[3,3-difluoro-4-(3-methylphenyl)piperidin-1-yl]acetic acid?
The InChIKey is KDJPHOIOMXAHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-10-3-2-4-11(7-10)12-5-6-17(8-13(18)19)9-14(12,15)16/h2-4,7,12H,5-6,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[3,3-difluoro-4-(3-methylphenyl)piperidin-1-yl]acetic acid?
2-[3,3-difluoro-4-(3-methylphenyl)piperidin-1-yl]acetic acid has a molecular weight of 269.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-4-(3-methylphenyl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 166169219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).