1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol

C13H13ClF3N3O — CID 168637796

IUPAC1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol
SMILESOC(CCl)CNc1cc(C(F)(F)F)ccc1-n1ccnc1
InChIInChI=1S/C13H13ClF3N3O/c14-6-10(21)7-19-11-5-9(13(15,16)17)1-2-12(11)20-4-3-18-8-20/h1-5,8,10,19,21H,6-7H2
InChIKeyKWCNXEWYDBGSBM-UHFFFAOYSA-N
MW319.71 g/mol
LogP2.90
Rot. Bonds5

About 1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol

1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol (PubChem CID 168637796) has the molecular formula C13H13ClF3N3O and a molecular weight of 319.71 g/mol. Its IUPAC name is 1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol
PubChem CID168637796
Molecular FormulaC13H13ClF3N3O
Molecular Weight319.71 g/mol
Exact Mass319.07
IUPAC Name1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol
SMILESOC(CCl)CNc1cc(C(F)(F)F)ccc1-n1ccnc1
InChIInChI=1S/C13H13ClF3N3O/c14-6-10(21)7-19-11-5-9(13(15,16)17)1-2-12(11)20-4-3-18-8-20/h1-5,8,10,19,21H,6-7H2
InChIKeyKWCNXEWYDBGSBM-UHFFFAOYSA-N
XLogP2.90
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol (CID 168637796) is 1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol is OC(CCl)CNc1cc(C(F)(F)F)ccc1-n1ccnc1.
What is the InChIKey of 1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol?
The InChIKey is KWCNXEWYDBGSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O/c14-6-10(21)7-19-11-5-9(13(15,16)17)1-2-12(11)20-4-3-18-8-20/h1-5,8,10,19,21H,6-7H2.
What are the key properties of 1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol?
1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol has a molecular weight of 319.71 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol is sourced from PubChem (CID 168637796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).