1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid

C14H17BrFNO2 — CID 122084066

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H17BrFNO2/c1-9-2-4-11(14(18)19)8-17(9)7-10-3-5-13(16)12(15)6-10/h3,5-6,9,11H,2,4,7-8H2,1H3,(H,18,19)
InChIKeyLUDRFZGFTGELSR-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.27
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid

1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122084066) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122084066
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H17BrFNO2/c1-9-2-4-11(14(18)19)8-17(9)7-10-3-5-13(16)12(15)6-10/h3,5-6,9,11H,2,4,7-8H2,1H3,(H,18,19)
InChIKeyLUDRFZGFTGELSR-UHFFFAOYSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.27
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]-3-methylpyrrolidine-2-carboxylic acid
CID 102784330
1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084199
1-[(2-fluoro-5-methoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124597
1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113084
1-[(4-tert-butylphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084060
1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide
CID 115557109
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid
CID 114278671
6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122084119
2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 78992575
1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124337
1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744824

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid (CID 122084066) is 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is LUDRFZGFTGELSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-9-2-4-11(14(18)19)8-17(9)7-10-3-5-13(16)12(15)6-10/h3,5-6,9,11H,2,4,7-8H2,1H3,(H,18,19).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 330.20 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122084066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).