2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid

C10H10BrF2NO3 — CID 106178629

IUPAC2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NCC(F)(F)CO)cc1Br
InChIInChI=1S/C10H10BrF2NO3/c11-8-3-6(1-2-7(8)9(16)17)14-4-10(12,13)5-15/h1-3,14-15H,4-5H2,(H,16,17)
InChIKeyOXORORTUYBDDRP-UHFFFAOYSA-N
MW310.09 g/mol
LogP2.19
Rot. Bonds5

About 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid

2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid (PubChem CID 106178629) has the molecular formula C10H10BrF2NO3 and a molecular weight of 310.09 g/mol. Its IUPAC name is 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
PubChem CID106178629
Molecular FormulaC10H10BrF2NO3
Molecular Weight310.09 g/mol
Exact Mass308.98
IUPAC Name2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NCC(F)(F)CO)cc1Br
InChIInChI=1S/C10H10BrF2NO3/c11-8-3-6(1-2-7(8)9(16)17)14-4-10(12,13)5-15/h1-3,14-15H,4-5H2,(H,16,17)
InChIKeyOXORORTUYBDDRP-UHFFFAOYSA-N
XLogP2.19
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 107282368
2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
CID 107281842
2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid
CID 106149542
4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
CID 106177462
2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile
CID 106172235
2-bromo-4-(2,2-dimethylheptylamino)benzoic acid
CID 107282204
4-(benzylamino)-2-bromobenzoic acid
CID 107281682
2-bromo-4-(2-cyclohexylethylamino)benzoic acid
CID 107281741
4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
2-bromo-4-hydrazinylbenzoic acid
CID 119017518
2,2-difluoro-3-(naphthalen-2-ylamino)propan-1-ol
CID 106177968
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid
CID 115363246

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid?
The IUPAC name of 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid (CID 106178629) is 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid is O=C(O)c1ccc(NCC(F)(F)CO)cc1Br.
What is the InChIKey of 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid?
The InChIKey is OXORORTUYBDDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2NO3/c11-8-3-6(1-2-7(8)9(16)17)14-4-10(12,13)5-15/h1-3,14-15H,4-5H2,(H,16,17).
What are the key properties of 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid?
2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid has a molecular weight of 310.09 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid is sourced from PubChem (CID 106178629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).