(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid

C14H15ClF3NO4S — CID 70676952

IUPAC(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.Nc1ccc(Cl)cc1[C@@](O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C13H11ClF3NO.CH4O3S/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8;1-5(2,3)4/h3-4,7-8,19H,1-2,18H2;1H3,(H,2,3,4)/t12-;/m0./s1
InChIKeyHTVLHJBJXPLDQV-YDALLXLXSA-N
MW385.79 g/mol
LogP2.59
Rot. Bonds1

About (2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid

(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid (PubChem CID 70676952) has the molecular formula C14H15ClF3NO4S and a molecular weight of 385.79 g/mol. Its IUPAC name is (2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid.

Molecular Properties

Compound Name(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid
PubChem CID70676952
Molecular FormulaC14H15ClF3NO4S
Molecular Weight385.79 g/mol
Exact Mass385.04
IUPAC Name(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.Nc1ccc(Cl)cc1[C@@](O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C13H11ClF3NO.CH4O3S/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8;1-5(2,3)4/h3-4,7-8,19H,1-2,18H2;1H3,(H,2,3,4)/t12-;/m0./s1
InChIKeyHTVLHJBJXPLDQV-YDALLXLXSA-N
XLogP2.59
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.79
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid?
The IUPAC name of (2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid (CID 70676952) is (2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid.
What is the SMILES notation for (2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid?
The canonical SMILES for (2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid is CS(=O)(=O)O.Nc1ccc(Cl)cc1[C@@](O)(C#CC1CC1)C(F)(F)F.
What is the InChIKey of (2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid?
The InChIKey is HTVLHJBJXPLDQV-YDALLXLXSA-N. The full InChI is InChI=1S/C13H11ClF3NO.CH4O3S/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8;1-5(2,3)4/h3-4,7-8,19H,1-2,18H2;1H3,(H,2,3,4)/t12-;/m0./s1.
What are the key properties of (2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid?
(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid has a molecular weight of 385.79 g/mol, XLogP of 2.59, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid is sourced from PubChem (CID 70676952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).