2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid

C9H8BrF2NO3 — CID 131421519

IUPAC2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid
SMILESN[C@H](c1c(C(=O)O)ccc(Br)c1O)C(F)F
InChIInChI=1S/C9H8BrF2NO3/c10-4-2-1-3(9(15)16)5(7(4)14)6(13)8(11)12/h1-2,6,8,14H,13H2,(H,15,16)/t6-/m1/s1
InChIKeyDPTXMKDPBNBJNG-ZCFIWIBFSA-N
MW296.07 g/mol
LogP2.12
Rot. Bonds3

About 2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid

2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid (PubChem CID 131421519) has the molecular formula C9H8BrF2NO3 and a molecular weight of 296.07 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid
PubChem CID131421519
Molecular FormulaC9H8BrF2NO3
Molecular Weight296.07 g/mol
Exact Mass294.97
IUPAC Name2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid
SMILESN[C@H](c1c(C(=O)O)ccc(Br)c1O)C(F)F
InChIInChI=1S/C9H8BrF2NO3/c10-4-2-1-3(9(15)16)5(7(4)14)6(13)8(11)12/h1-2,6,8,14H,13H2,(H,15,16)/t6-/m1/s1
InChIKeyDPTXMKDPBNBJNG-ZCFIWIBFSA-N
XLogP2.12
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.07
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171256207
2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171259527
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-3-hydroxybenzoic acid
CID 171256162
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171256163
2,4-dibromo-3-hydroxybenzoic acid
CID 14851210
3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254636
3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid
CID 171257975
3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171257994
3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid
CID 171254630
3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid
CID 171254642
2-[(1S)-1-amino-2-fluoroethyl]-3,6-dibromophenol
CID 130822566
2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol
CID 131561211

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid?
The IUPAC name of 2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid (CID 131421519) is 2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid.
What is the SMILES notation for 2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid?
The canonical SMILES for 2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid is N[C@H](c1c(C(=O)O)ccc(Br)c1O)C(F)F.
What is the InChIKey of 2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid?
The InChIKey is DPTXMKDPBNBJNG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H8BrF2NO3/c10-4-2-1-3(9(15)16)5(7(4)14)6(13)8(11)12/h1-2,6,8,14H,13H2,(H,15,16)/t6-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid?
2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid has a molecular weight of 296.07 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid is sourced from PubChem (CID 131421519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).