2-[2-(tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

C17H19ClF3NO — CID 15449198

IUPAC2-[2-(tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESCC(C)(C)Nc1ccc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C17H19ClF3NO/c1-15(2,3)22-14-7-6-12(18)10-13(14)16(23,17(19,20)21)9-8-11-4-5-11/h6-7,10-11,22-23H,4-5H2,1-3H3
InChIKeyOLGVSAQTZWHLHF-UHFFFAOYSA-N
MW345.79 g/mol
LogP4.71
Rot. Bonds2

About 2-[2-(tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

2-[2-(tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (PubChem CID 15449198) has the molecular formula C17H19ClF3NO and a molecular weight of 345.79 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.

Molecular Properties

Compound Name2-[2-(tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
PubChem CID15449198
Molecular FormulaC17H19ClF3NO
Molecular Weight345.79 g/mol
Exact Mass345.11
IUPAC Name2-[2-(tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESCC(C)(C)Nc1ccc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C17H19ClF3NO/c1-15(2,3)22-14-7-6-12(18)10-13(14)16(23,17(19,20)21)9-8-11-4-5-11/h6-7,10-11,22-23H,4-5H2,1-3H3
InChIKeyOLGVSAQTZWHLHF-UHFFFAOYSA-N
XLogP4.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 54.71
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-[2-(tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The IUPAC name of 2-[2-(tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (CID 15449198) is 2-[2-(tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.
What is the SMILES notation for 2-[2-(tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The canonical SMILES for 2-[2-(tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is CC(C)(C)Nc1ccc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F.
What is the InChIKey of 2-[2-(tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The InChIKey is OLGVSAQTZWHLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3NO/c1-15(2,3)22-14-7-6-12(18)10-13(14)16(23,17(19,20)21)9-8-11-4-5-11/h6-7,10-11,22-23H,4-5H2,1-3H3.
What are the key properties of 2-[2-(tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
2-[2-(tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol has a molecular weight of 345.79 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is sourced from PubChem (CID 15449198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).