(2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol

C16H13Cl3N2O — CID 1278594

IUPAC(2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol
SMILESO[C@@H]([C@@H](c1ccccc1)c1nc2ccccc2[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H13Cl3N2O/c17-16(18,19)14(22)13(10-6-2-1-3-7-10)15-20-11-8-4-5-9-12(11)21-15/h1-9,13-14,22H,(H,20,21)/t13-,14+/m1/s1
InChIKeyJLWZUWTTYBMUNB-KGLIPLIRSA-N
MW355.65 g/mol
LogP4.43
Rot. Bonds3

About (2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol

(2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol (PubChem CID 1278594) has the molecular formula C16H13Cl3N2O and a molecular weight of 355.65 g/mol. Its IUPAC name is (2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol
PubChem CID1278594
Molecular FormulaC16H13Cl3N2O
Molecular Weight355.65 g/mol
Exact Mass354.01
IUPAC Name(2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol
SMILESO[C@@H]([C@@H](c1ccccc1)c1nc2ccccc2[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H13Cl3N2O/c17-16(18,19)14(22)13(10-6-2-1-3-7-10)15-20-11-8-4-5-9-12(11)21-15/h1-9,13-14,22H,(H,20,21)/t13-,14+/m1/s1
InChIKeyJLWZUWTTYBMUNB-KGLIPLIRSA-N
XLogP4.43
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.65
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol 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

2-(2-methyl-1-phenylpropyl)-1H-benzimidazole
CID 146180752
bis(1H-benzimidazol-2-yl)methanol
CID 3747179
1H-benzimidazol-2-yl-(4-chlorophenyl)methanol
CID 21125
(1S)-1-(1H-benzimidazol-2-yl)ethanol
CID 139074850
1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol
CID 2772761
5-(1H-benzimidazol-2-yl)-5-phenylpentane-1,4-diamine
CID 91332325
(2S)-2-(1H-benzimidazol-2-yl)-2-phenylacetamide
CID 69341417
2-[(1R)-1,2,2,2-tetrafluoroethyl]-1H-benzimidazole
CID 683204
3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 2828965
(2R,3S)-3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 785137
1H-benzimidazol-2-yl(cyclopenta-1,4-dien-1-yl)methanol
CID 91928092
2-propan-2-yl-1H-benzimidazole
CID 22121

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol?
The IUPAC name of (2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol (CID 1278594) is (2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol.
What is the SMILES notation for (2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol?
The canonical SMILES for (2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol is O[C@@H]([C@@H](c1ccccc1)c1nc2ccccc2[nH]1)C(Cl)(Cl)Cl.
What is the InChIKey of (2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol?
The InChIKey is JLWZUWTTYBMUNB-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H13Cl3N2O/c17-16(18,19)14(22)13(10-6-2-1-3-7-10)15-20-11-8-4-5-9-12(11)21-15/h1-9,13-14,22H,(H,20,21)/t13-,14+/m1/s1.
What are the key properties of (2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol?
(2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol has a molecular weight of 355.65 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol is sourced from PubChem (CID 1278594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).