(2R)-3-cyclopropyl-2-methyl-1-sulfanyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propan-1-ol

C15H20F3NOS — CID 86600267

IUPAC(2R)-3-cyclopropyl-2-methyl-1-sulfanyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propan-1-ol
SMILESC[C@](CC1CC1)(NC(c1ccccc1)C(F)(F)F)C(O)S
InChIInChI=1S/C15H20F3NOS/c1-14(13(20)21,9-10-7-8-10)19-12(15(16,17)18)11-5-3-2-4-6-11/h2-6,10,12-13,19-21H,7-9H2,1H3/t12?,13?,14-/m1/s1
InChIKeyIBZAWJDRRHKKAF-JXQTWKCFSA-N
MW319.39 g/mol
LogP3.69
Rot. Bonds6

About (2R)-3-cyclopropyl-2-methyl-1-sulfanyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propan-1-ol

(2R)-3-cyclopropyl-2-methyl-1-sulfanyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propan-1-ol (PubChem CID 86600267) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is (2R)-3-cyclopropyl-2-methyl-1-sulfanyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-3-cyclopropyl-2-methyl-1-sulfanyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propan-1-ol
PubChem CID86600267
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC Name(2R)-3-cyclopropyl-2-methyl-1-sulfanyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propan-1-ol
SMILESC[C@](CC1CC1)(NC(c1ccccc1)C(F)(F)F)C(O)S
InChIInChI=1S/C15H20F3NOS/c1-14(13(20)21,9-10-7-8-10)19-12(15(16,17)18)11-5-3-2-4-6-11/h2-6,10,12-13,19-21H,7-9H2,1H3/t12?,13?,14-/m1/s1
InChIKeyIBZAWJDRRHKKAF-JXQTWKCFSA-N
XLogP3.69
TPSA32.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopropyl-2-methyl-1-sulfanyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propan-1-ol?
The IUPAC name of (2R)-3-cyclopropyl-2-methyl-1-sulfanyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propan-1-ol (CID 86600267) is (2R)-3-cyclopropyl-2-methyl-1-sulfanyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propan-1-ol.
What is the SMILES notation for (2R)-3-cyclopropyl-2-methyl-1-sulfanyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propan-1-ol?
The canonical SMILES for (2R)-3-cyclopropyl-2-methyl-1-sulfanyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propan-1-ol is C[C@](CC1CC1)(NC(c1ccccc1)C(F)(F)F)C(O)S.
What is the InChIKey of (2R)-3-cyclopropyl-2-methyl-1-sulfanyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propan-1-ol?
The InChIKey is IBZAWJDRRHKKAF-JXQTWKCFSA-N. The full InChI is InChI=1S/C15H20F3NOS/c1-14(13(20)21,9-10-7-8-10)19-12(15(16,17)18)11-5-3-2-4-6-11/h2-6,10,12-13,19-21H,7-9H2,1H3/t12?,13?,14-/m1/s1.
What are the key properties of (2R)-3-cyclopropyl-2-methyl-1-sulfanyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propan-1-ol?
(2R)-3-cyclopropyl-2-methyl-1-sulfanyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propan-1-ol has a molecular weight of 319.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclopropyl-2-methyl-1-sulfanyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propan-1-ol is sourced from PubChem (CID 86600267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).