(2R)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

C13H14F3N3OS — CID 6975679

IUPAC(2R)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESNc1ccccc1SC[C@H](O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3OS/c14-13(15,16)12-5-6-19(18-12)7-9(20)8-21-11-4-2-1-3-10(11)17/h1-6,9,20H,7-8,17H2/t9-/m1/s1
InChIKeyBBJRJCJRBAMNIY-SECBINFHSA-N
MW317.34 g/mol
LogP2.64
Rot. Bonds5

About (2R)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

(2R)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (PubChem CID 6975679) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is (2R)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
PubChem CID6975679
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name(2R)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESNc1ccccc1SC[C@H](O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3OS/c14-13(15,16)12-5-6-19(18-12)7-9(20)8-21-11-4-2-1-3-10(11)17/h1-6,9,20H,7-8,17H2/t9-/m1/s1
InChIKeyBBJRJCJRBAMNIY-SECBINFHSA-N
XLogP2.64
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (CID 6975679) is (2R)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is Nc1ccccc1SC[C@H](O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of (2R)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The InChIKey is BBJRJCJRBAMNIY-SECBINFHSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c14-13(15,16)12-5-6-19(18-12)7-9(20)8-21-11-4-2-1-3-10(11)17/h1-6,9,20H,7-8,17H2/t9-/m1/s1.
What are the key properties of (2R)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
(2R)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol has a molecular weight of 317.34 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 6975679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).