1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

C15H17BrFNO3 — CID 115435855

IUPAC1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1cc(F)ccc1Br
InChIInChI=1S/C15H17BrFNO3/c16-12-5-4-10(17)8-11(12)13(19)18-9-15(14(20)21)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H,18,19)(H,20,21)
InChIKeyMEIHQZOKABBWFS-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.35
Rot. Bonds4

About 1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115435855) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is 1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115435855
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Name1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1cc(F)ccc1Br
InChIInChI=1S/C15H17BrFNO3/c16-12-5-4-10(17)8-11(12)13(19)18-9-15(14(20)21)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H,18,19)(H,20,21)
InChIKeyMEIHQZOKABBWFS-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362165
1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 103925713
1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445974
1-[[(5-bromo-2-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435679
1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435644
2-bromo-5-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzamide
CID 114750942
1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 107628973
1-[[(3-bromo-4-fluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 103791307
1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543696
2-bromo-5-fluoro-N-(1-methylcyclohexyl)benzamide
CID 61217018
1-[[(5-fluoropyridine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 104638379
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362285

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 115435855) is 1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCC1)c1cc(F)ccc1Br.
What is the InChIKey of 1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is MEIHQZOKABBWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c16-12-5-4-10(17)8-11(12)13(19)18-9-15(14(20)21)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H,18,19)(H,20,21).
What are the key properties of 1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 358.21 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115435855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).