(2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol

C9H10Br3NO2 — CID 61142582

IUPAC(2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol
SMILESOC[C@@H](O)CNc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C9H10Br3NO2/c10-5-1-7(11)9(8(12)2-5)13-3-6(15)4-14/h1-2,6,13-15H,3-4H2/t6-/m0/s1
InChIKeyNIKUYVIWLFNTOE-LURJTMIESA-N
MW403.90 g/mol
LogP2.74
Rot. Bonds4

About (2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol

(2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol (PubChem CID 61142582) has the molecular formula C9H10Br3NO2 and a molecular weight of 403.90 g/mol. Its IUPAC name is (2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol
PubChem CID61142582
Molecular FormulaC9H10Br3NO2
Molecular Weight403.90 g/mol
Exact Mass400.83
IUPAC Name(2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol
SMILESOC[C@@H](O)CNc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C9H10Br3NO2/c10-5-1-7(11)9(8(12)2-5)13-3-6(15)4-14/h1-2,6,13-15H,3-4H2/t6-/m0/s1
InChIKeyNIKUYVIWLFNTOE-LURJTMIESA-N
XLogP2.74
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-bromo-4,6-dichloroanilino)propane-1,2-diol
CID 168593328
1-propan-2-yloxy-3-(2,4,6-tribromoanilino)propan-2-ol
CID 60900042
3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol
CID 168595660
2,4,6-tribromo-N-(2,2-difluoroethyl)aniline
CID 63489032
3-(2,5-dibromoanilino)propane-1,2-diol
CID 76904670
1-cyclopentyloxy-3-(2,4,6-tribromoanilino)propan-2-ol
CID 63488175
2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione
CID 168594053
3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol
CID 168593383
3-(2,3,5,6-tetramethylanilino)propane-1,2-diol
CID 115121873
2-methyl-3-(2,4,6-tribromoanilino)propanoic acid
CID 43538626
3-(2,4-dibromo-5-methylanilino)propane-1,2-diol
CID 168596416
3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 168597480

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol?
The IUPAC name of (2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol (CID 61142582) is (2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol?
The canonical SMILES for (2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol is OC[C@@H](O)CNc1c(Br)cc(Br)cc1Br.
What is the InChIKey of (2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol?
The InChIKey is NIKUYVIWLFNTOE-LURJTMIESA-N. The full InChI is InChI=1S/C9H10Br3NO2/c10-5-1-7(11)9(8(12)2-5)13-3-6(15)4-14/h1-2,6,13-15H,3-4H2/t6-/m0/s1.
What are the key properties of (2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol?
(2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol has a molecular weight of 403.90 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol is sourced from PubChem (CID 61142582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).