2-[5-chloro-2-(methylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

C14H13ClF3NO — CID 59875246

IUPAC2-[5-chloro-2-(methylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESCNc1ccc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C14H13ClF3NO/c1-19-12-5-4-10(15)8-11(12)13(20,14(16,17)18)7-6-9-2-3-9/h4-5,8-9,19-20H,2-3H2,1H3
InChIKeyFUKORDOJKZYTAF-UHFFFAOYSA-N
MW303.71 g/mol
LogP3.55
Rot. Bonds2

About 2-[5-chloro-2-(methylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

2-[5-chloro-2-(methylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (PubChem CID 59875246) has the molecular formula C14H13ClF3NO and a molecular weight of 303.71 g/mol. Its IUPAC name is 2-[5-chloro-2-(methylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.

Molecular Properties

Compound Name2-[5-chloro-2-(methylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
PubChem CID59875246
Molecular FormulaC14H13ClF3NO
Molecular Weight303.71 g/mol
Exact Mass303.06
IUPAC Name2-[5-chloro-2-(methylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESCNc1ccc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C14H13ClF3NO/c1-19-12-5-4-10(15)8-11(12)13(20,14(16,17)18)7-6-9-2-3-9/h4-5,8-9,19-20H,2-3H2,1H3
InChIKeyFUKORDOJKZYTAF-UHFFFAOYSA-N
XLogP3.55
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[5-chloro-2-(methylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol 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 2-[5-chloro-2-(methylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The IUPAC name of 2-[5-chloro-2-(methylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (CID 59875246) is 2-[5-chloro-2-(methylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.
What is the SMILES notation for 2-[5-chloro-2-(methylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The canonical SMILES for 2-[5-chloro-2-(methylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is CNc1ccc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F.
What is the InChIKey of 2-[5-chloro-2-(methylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The InChIKey is FUKORDOJKZYTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NO/c1-19-12-5-4-10(15)8-11(12)13(20,14(16,17)18)7-6-9-2-3-9/h4-5,8-9,19-20H,2-3H2,1H3.
What are the key properties of 2-[5-chloro-2-(methylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
2-[5-chloro-2-(methylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol has a molecular weight of 303.71 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(methylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is sourced from PubChem (CID 59875246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).