2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid

C15H19BrFNO3 — CID 107540461

IUPAC2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2(CO)CCCCC2)c(F)c1Br
InChIInChI=1S/C15H19BrFNO3/c16-12-10(14(20)21)4-5-11(13(12)17)18-8-15(9-19)6-2-1-3-7-15/h4-5,18-19H,1-3,6-9H2,(H,20,21)
InChIKeyNURFKJCZHKCWGE-UHFFFAOYSA-N
MW360.22 g/mol
LogP3.64
Rot. Bonds5

About 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid

2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid (PubChem CID 107540461) has the molecular formula C15H19BrFNO3 and a molecular weight of 360.22 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
PubChem CID107540461
Molecular FormulaC15H19BrFNO3
Molecular Weight360.22 g/mol
Exact Mass359.05
IUPAC Name2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2(CO)CCCCC2)c(F)c1Br
InChIInChI=1S/C15H19BrFNO3/c16-12-10(14(20)21)4-5-11(13(12)17)18-8-15(9-19)6-2-1-3-7-15/h4-5,18-19H,1-3,6-9H2,(H,20,21)
InChIKeyNURFKJCZHKCWGE-UHFFFAOYSA-N
XLogP3.64
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 103967280
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 107533899
3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 103968375
methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate
CID 115455150
2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid
CID 115360531
4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 114907469
3-[[1-(hydroxymethyl)cyclohexyl]methylamino]pyridine-4-carboxylic acid
CID 103968372
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid
CID 103968378
2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid
CID 107540424
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2,3-difluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 113293749
4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid
CID 114096481

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid (CID 107540461) is 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid is O=C(O)c1ccc(NCC2(CO)CCCCC2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid?
The InChIKey is NURFKJCZHKCWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO3/c16-12-10(14(20)21)4-5-11(13(12)17)18-8-15(9-19)6-2-1-3-7-15/h4-5,18-19H,1-3,6-9H2,(H,20,21).
What are the key properties of 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid?
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid has a molecular weight of 360.22 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid is sourced from PubChem (CID 107540461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).