1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid

C14H17ClFNO2 — CID 122084199

IUPAC1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C14H17ClFNO2/c1-9-2-3-11(14(18)19)8-17(9)7-10-4-12(15)6-13(16)5-10/h4-6,9,11H,2-3,7-8H2,1H3,(H,18,19)
InChIKeyHBPJCUNYGSOLCP-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.16
Rot. Bonds3

About 1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid

1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122084199) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is 1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122084199
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C14H17ClFNO2/c1-9-2-3-11(14(18)19)8-17(9)7-10-4-12(15)6-13(16)5-10/h4-6,9,11H,2-3,7-8H2,1H3,(H,18,19)
InChIKeyHBPJCUNYGSOLCP-UHFFFAOYSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084101
1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084066
1-[(4-tert-butylphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084060
6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122084119
1-[(2-chlorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084082
1-[(6-chloroquinolin-8-yl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124482
1-[(2-fluoro-5-methoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124597
1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124525
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084211
1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124354
1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65071689
6-methyl-1-[(8-methylquinolin-6-yl)methyl]piperidine-3-carboxylic acid
CID 122124527

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid (CID 122084199) is 1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1Cc1cc(F)cc(Cl)c1.
What is the InChIKey of 1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is HBPJCUNYGSOLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c1-9-2-3-11(14(18)19)8-17(9)7-10-4-12(15)6-13(16)5-10/h4-6,9,11H,2-3,7-8H2,1H3,(H,18,19).
What are the key properties of 1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 285.75 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122084199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).