1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid

C19H19BrFNO2 — CID 3344126

IUPAC1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccccc2F)c2ccccc2Br)C1
InChIInChI=1S/C19H19BrFNO2/c20-16-9-3-1-7-14(16)18(15-8-2-4-10-17(15)21)22-11-5-6-13(12-22)19(23)24/h1-4,7-10,13,18H,5-6,11-12H2,(H,23,24)
InChIKeyPQZBQAGCJFHCDJ-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.47
Rot. Bonds4

About 1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid

1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3344126) has the molecular formula C19H19BrFNO2 and a molecular weight of 392.27 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3344126
Molecular FormulaC19H19BrFNO2
Molecular Weight392.27 g/mol
Exact Mass391.06
IUPAC Name1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccccc2F)c2ccccc2Br)C1
InChIInChI=1S/C19H19BrFNO2/c20-16-9-3-1-7-14(16)18(15-8-2-4-10-17(15)21)22-11-5-6-13(12-22)19(23)24/h1-4,7-10,13,18H,5-6,11-12H2,(H,23,24)
InChIKeyPQZBQAGCJFHCDJ-UHFFFAOYSA-N
XLogP4.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-fluorophenyl)-(furan-2-yl)methyl]piperidine-3-carboxylic acid
CID 5225573
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4238346
1-[bis(2-bromophenyl)methyl]piperidine-4-carboxylic acid
CID 4285852
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3978380
1-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3465091
1-[1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066425
1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3946600
1-[(2,4-difluorophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 5014352
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4211457
1-[(5-bromothiophen-2-yl)-(2-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5031214
(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 129460497

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid (CID 3344126) is 1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccccc2F)c2ccccc2Br)C1.
What is the InChIKey of 1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is PQZBQAGCJFHCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO2/c20-16-9-3-1-7-14(16)18(15-8-2-4-10-17(15)21)22-11-5-6-13(12-22)19(23)24/h1-4,7-10,13,18H,5-6,11-12H2,(H,23,24).
What are the key properties of 1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 392.27 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3344126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).