1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid

C14H17F2NO2 — CID 122084101

IUPAC1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO2/c1-9-2-4-11(14(18)19)8-17(9)7-10-3-5-12(15)13(16)6-10/h3,5-6,9,11H,2,4,7-8H2,1H3,(H,18,19)
InChIKeyBADMZNOJHIYENF-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.65
Rot. Bonds3

About 1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid

1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122084101) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122084101
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO2/c1-9-2-4-11(14(18)19)8-17(9)7-10-3-5-12(15)13(16)6-10/h3,5-6,9,11H,2,4,7-8H2,1H3,(H,18,19)
InChIKeyBADMZNOJHIYENF-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084066
1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744824
1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122083685
1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084199
1-[(4-tert-butylphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084060
1-[(2-fluoro-5-methoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124597
6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122084119
1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124337
1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124354
6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122124445
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 67774272

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid (CID 122084101) is 1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is BADMZNOJHIYENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-9-2-4-11(14(18)19)8-17(9)7-10-3-5-12(15)13(16)6-10/h3,5-6,9,11H,2,4,7-8H2,1H3,(H,18,19).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 269.29 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122084101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).