2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid

C16H21ClFNO2 — CID 114489126

IUPAC2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(Cc2cccc(Cl)c2F)C1
InChIInChI=1S/C16H21ClFNO2/c1-16(2,15(20)21)12-6-4-8-19(10-12)9-11-5-3-7-13(17)14(11)18/h3,5,7,12H,4,6,8-10H2,1-2H3,(H,20,21)
InChIKeyAKBUCLUTFIDWIH-UHFFFAOYSA-N
MW313.80 g/mol
LogP3.80
Rot. Bonds4

About 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid

2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 114489126) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
PubChem CID114489126
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Name2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(Cc2cccc(Cl)c2F)C1
InChIInChI=1S/C16H21ClFNO2/c1-16(2,15(20)21)12-6-4-8-19(10-12)9-11-5-3-7-13(17)14(11)18/h3,5,7,12H,4,6,8-10H2,1-2H3,(H,20,21)
InChIKeyAKBUCLUTFIDWIH-UHFFFAOYSA-N
XLogP3.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid (CID 114489126) is 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCCN(Cc2cccc(Cl)c2F)C1.
What is the InChIKey of 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is AKBUCLUTFIDWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-16(2,15(20)21)12-6-4-8-19(10-12)9-11-5-3-7-13(17)14(11)18/h3,5,7,12H,4,6,8-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 313.80 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 114489126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).