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

C13H12Cl2F3N3O — CID 168638820

IUPAC1-chloro-3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propan-2-ol
SMILESOC(CCl)CNc1cccc(Cl)c1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H12Cl2F3N3O/c14-6-8(22)7-19-10-3-1-2-9(15)12(10)21-5-4-11(20-21)13(16,17)18/h1-5,8,19,22H,6-7H2
InChIKeyBFBJKTGWXKJRBS-UHFFFAOYSA-N
MW354.16 g/mol
LogP3.56
Rot. Bonds5

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

1-chloro-3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propan-2-ol (PubChem CID 168638820) has the molecular formula C13H12Cl2F3N3O and a molecular weight of 354.16 g/mol. Its IUPAC name is 1-chloro-3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propan-2-ol
PubChem CID168638820
Molecular FormulaC13H12Cl2F3N3O
Molecular Weight354.16 g/mol
Exact Mass353.03
IUPAC Name1-chloro-3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propan-2-ol
SMILESOC(CCl)CNc1cccc(Cl)c1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H12Cl2F3N3O/c14-6-8(22)7-19-10-3-1-2-9(15)12(10)21-5-4-11(20-21)13(16,17)18/h1-5,8,19,22H,6-7H2
InChIKeyBFBJKTGWXKJRBS-UHFFFAOYSA-N
XLogP3.56
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 53.56
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-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propan-2-ol (CID 168638820) is 1-chloro-3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propan-2-ol is OC(CCl)CNc1cccc(Cl)c1-n1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-chloro-3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propan-2-ol?
The InChIKey is BFBJKTGWXKJRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F3N3O/c14-6-8(22)7-19-10-3-1-2-9(15)12(10)21-5-4-11(20-21)13(16,17)18/h1-5,8,19,22H,6-7H2.
What are the key properties of 1-chloro-3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propan-2-ol?
1-chloro-3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propan-2-ol has a molecular weight of 354.16 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propan-2-ol is sourced from PubChem (CID 168638820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).