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

C13H15BrFNO2 — CID 67000077

IUPAC4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Cc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C13H15BrFNO2/c14-11-2-1-10(8-12(11)15)7-9-3-5-16(6-4-9)13(17)18/h1-2,8-9H,3-7H2,(H,17,18)
InChIKeyLHQWYCNHQPWFEW-UHFFFAOYSA-N
MW316.17 g/mol
LogP3.52
Rot. Bonds2

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

4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid (PubChem CID 67000077) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid
PubChem CID67000077
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Cc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C13H15BrFNO2/c14-11-2-1-10(8-12(11)15)7-9-3-5-16(6-4-9)13(17)18/h1-2,8-9H,3-7H2,(H,17,18)
InChIKeyLHQWYCNHQPWFEW-UHFFFAOYSA-N
XLogP3.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(6-fluoronaphthalen-2-yl)methyl]piperidine-1-carboxylic acid
CID 118164700
1-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-hydroxyethanone
CID 122138939
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid
CID 141222782
4-[(3-methylphenyl)methyl]piperidine-1-carboxylic acid
CID 69344046
3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid
CID 122065991
1-[(4-bromo-3-fluorophenyl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 122001837
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone
CID 176515881
3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 173469715
[4-[(4-phenylphenyl)methyl]piperidin-1-yl]-(2,3,5,6-tetrafluorophenyl)methanone
CID 46086891
(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 124596596
4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid
CID 66999625
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride
CID 176515880

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid (CID 67000077) is 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(Cc2ccc(Br)c(F)c2)CC1.
What is the InChIKey of 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid?
The InChIKey is LHQWYCNHQPWFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c14-11-2-1-10(8-12(11)15)7-9-3-5-16(6-4-9)13(17)18/h1-2,8-9H,3-7H2,(H,17,18).
What are the key properties of 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid?
4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid has a molecular weight of 316.17 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67000077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).