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

C15H15ClF3NO — CID 91501198

IUPAC2-[5-chloro-2-(ethylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESCCNc1ccc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C15H15ClF3NO/c1-2-20-13-6-5-11(16)9-12(13)14(21,15(17,18)19)8-7-10-3-4-10/h5-6,9-10,20-21H,2-4H2,1H3
InChIKeyHXNOBPXEFHAFLP-UHFFFAOYSA-N
MW317.74 g/mol
LogP3.94
Rot. Bonds3

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

2-[5-chloro-2-(ethylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (PubChem CID 91501198) has the molecular formula C15H15ClF3NO and a molecular weight of 317.74 g/mol. Its IUPAC name is 2-[5-chloro-2-(ethylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.

Molecular Properties

Compound Name2-[5-chloro-2-(ethylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
PubChem CID91501198
Molecular FormulaC15H15ClF3NO
Molecular Weight317.74 g/mol
Exact Mass317.08
IUPAC Name2-[5-chloro-2-(ethylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESCCNc1ccc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C15H15ClF3NO/c1-2-20-13-6-5-11(16)9-12(13)14(21,15(17,18)19)8-7-10-3-4-10/h5-6,9-10,20-21H,2-4H2,1H3
InChIKeyHXNOBPXEFHAFLP-UHFFFAOYSA-N
XLogP3.94
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(ethylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The IUPAC name of 2-[5-chloro-2-(ethylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (CID 91501198) is 2-[5-chloro-2-(ethylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.
What is the SMILES notation for 2-[5-chloro-2-(ethylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The canonical SMILES for 2-[5-chloro-2-(ethylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is CCNc1ccc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F.
What is the InChIKey of 2-[5-chloro-2-(ethylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The InChIKey is HXNOBPXEFHAFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3NO/c1-2-20-13-6-5-11(16)9-12(13)14(21,15(17,18)19)8-7-10-3-4-10/h5-6,9-10,20-21H,2-4H2,1H3.
What are the key properties of 2-[5-chloro-2-(ethylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
2-[5-chloro-2-(ethylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol has a molecular weight of 317.74 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(ethylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is sourced from PubChem (CID 91501198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).