2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid

C15H17BrFNO3 — CID 83212180

IUPAC2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)c1cccc(F)c1Br
InChIInChI=1S/C15H17BrFNO3/c1-15(14(20)21)8-3-2-7-11(15)18-13(19)9-5-4-6-10(17)12(9)16/h4-6,11H,2-3,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyXBTUSHPPLZHDLX-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.35
Rot. Bonds3

About 2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid

2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 83212180) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is 2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID83212180
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Name2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)c1cccc(F)c1Br
InChIInChI=1S/C15H17BrFNO3/c1-15(14(20)21)8-3-2-7-11(15)18-13(19)9-5-4-6-10(17)12(9)16/h4-6,11H,2-3,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyXBTUSHPPLZHDLX-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid (CID 83212180) is 2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1NC(=O)c1cccc(F)c1Br.
What is the InChIKey of 2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is XBTUSHPPLZHDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c1-15(14(20)21)8-3-2-7-11(15)18-13(19)9-5-4-6-10(17)12(9)16/h4-6,11H,2-3,7-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 358.21 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 83212180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).