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

C19H19BrFNO2 — CID 4539398

IUPAC1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccc(F)c1)c1ccccc1Br
InChIInChI=1S/C19H19BrFNO2/c20-16-9-2-1-8-15(16)18(13-6-5-7-14(21)12-13)22-11-4-3-10-17(22)19(23)24/h1-2,5-9,12,17-18H,3-4,10-11H2,(H,23,24)
InChIKeyAPDGRQREAHEELP-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.62
Rot. Bonds4

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

1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4539398) has the molecular formula C19H19BrFNO2 and a molecular weight of 392.27 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4539398
Molecular FormulaC19H19BrFNO2
Molecular Weight392.27 g/mol
Exact Mass391.06
IUPAC Name1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccc(F)c1)c1ccccc1Br
InChIInChI=1S/C19H19BrFNO2/c20-16-9-2-1-8-15(16)18(13-6-5-7-14(21)12-13)22-11-4-3-10-17(22)19(23)24/h1-2,5-9,12,17-18H,3-4,10-11H2,(H,23,24)
InChIKeyAPDGRQREAHEELP-UHFFFAOYSA-N
XLogP4.62
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 ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4645685
1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4216050
1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5196306
1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4027240
1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3481249
1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4005342
1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579342
1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4539396
1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3940889
1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 4563543
1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3631454
1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5031430

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid (CID 4539398) is 1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1cccc(F)c1)c1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is APDGRQREAHEELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO2/c20-16-9-2-1-8-15(16)18(13-6-5-7-14(21)12-13)22-11-4-3-10-17(22)19(23)24/h1-2,5-9,12,17-18H,3-4,10-11H2,(H,23,24).
What are the key properties of 1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid?
1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 392.27 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4539398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).