1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid

C14H16BrFN2O3 — CID 107636652

IUPAC1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CNc2cc(F)ccc2Br)CC1
InChIInChI=1S/C14H16BrFN2O3/c15-11-2-1-10(16)7-12(11)17-8-13(19)18-5-3-9(4-6-18)14(20)21/h1-2,7,9,17H,3-6,8H2,(H,20,21)
InChIKeyPHEMBVJEGFXKTO-UHFFFAOYSA-N
MW359.20 g/mol
LogP2.32
Rot. Bonds4

About 1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid

1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid (PubChem CID 107636652) has the molecular formula C14H16BrFN2O3 and a molecular weight of 359.20 g/mol. Its IUPAC name is 1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid
PubChem CID107636652
Molecular FormulaC14H16BrFN2O3
Molecular Weight359.20 g/mol
Exact Mass358.03
IUPAC Name1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CNc2cc(F)ccc2Br)CC1
InChIInChI=1S/C14H16BrFN2O3/c15-11-2-1-10(16)7-12(11)17-8-13(19)18-5-3-9(4-6-18)14(20)21/h1-2,7,9,17H,3-6,8H2,(H,20,21)
InChIKeyPHEMBVJEGFXKTO-UHFFFAOYSA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 113319310
1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid
CID 103231678
1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 120512240
1-[2-(3-fluoro-5-methylanilino)acetyl]piperidine-4-carboxylic acid
CID 103255963
2-(2-bromo-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 28939346
1-[2-(2,4-dichloroanilino)acetyl]piperidine-4-carboxylic acid
CID 103232277
1-[2-(4-fluoro-2-methylanilino)acetyl]piperidine-4-carboxamide
CID 37273732
2-(2-bromo-5-methylanilino)-1-pyrrolidin-1-ylethanone
CID 82713605
2-(2,4-difluoroanilino)-1-piperidin-1-ylethanone
CID 28582835
1-[(3R)-3-(3-fluorophenyl)-3-hydroxypropanoyl]piperidine-4-carboxylic acid
CID 124703729
1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16770140
2-(2-bromo-5-methoxyanilino)-1-piperidin-1-ylethanone
CID 62401443

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid (CID 107636652) is 1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CNc2cc(F)ccc2Br)CC1.
What is the InChIKey of 1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid?
The InChIKey is PHEMBVJEGFXKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O3/c15-11-2-1-10(16)7-12(11)17-8-13(19)18-5-3-9(4-6-18)14(20)21/h1-2,7,9,17H,3-6,8H2,(H,20,21).
What are the key properties of 1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid?
1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid has a molecular weight of 359.20 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 107636652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).