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

C14H15ClF3NO — CID 139231364

IUPAC2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorobut-3-yn-2-ol
SMILESC#CC(O)(c1cc(Cl)ccc1NC(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H15ClF3NO/c1-5-13(20,14(16,17)18)10-8-9(15)6-7-11(10)19-12(2,3)4/h1,6-8,19-20H,2-4H3
InChIKeyDYYDGIUZHANOQT-UHFFFAOYSA-N
MW305.73 g/mol
LogP3.93
Rot. Bonds2

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

2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorobut-3-yn-2-ol (PubChem CID 139231364) has the molecular formula C14H15ClF3NO and a molecular weight of 305.73 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorobut-3-yn-2-ol.

Molecular Properties

Compound Name2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorobut-3-yn-2-ol
PubChem CID139231364
Molecular FormulaC14H15ClF3NO
Molecular Weight305.73 g/mol
Exact Mass305.08
IUPAC Name2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorobut-3-yn-2-ol
SMILESC#CC(O)(c1cc(Cl)ccc1NC(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H15ClF3NO/c1-5-13(20,14(16,17)18)10-8-9(15)6-7-11(10)19-12(2,3)4/h1,6-8,19-20H,2-4H3
InChIKeyDYYDGIUZHANOQT-UHFFFAOYSA-N
XLogP3.93
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 53.93
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]-1,1,1-trifluorobut-3-yn-2-ol?
The IUPAC name of 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorobut-3-yn-2-ol (CID 139231364) is 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorobut-3-yn-2-ol.
What is the SMILES notation for 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorobut-3-yn-2-ol?
The canonical SMILES for 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorobut-3-yn-2-ol is C#CC(O)(c1cc(Cl)ccc1NC(C)(C)C)C(F)(F)F.
What is the InChIKey of 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorobut-3-yn-2-ol?
The InChIKey is DYYDGIUZHANOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO/c1-5-13(20,14(16,17)18)10-8-9(15)6-7-11(10)19-12(2,3)4/h1,6-8,19-20H,2-4H3.
What are the key properties of 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorobut-3-yn-2-ol?
2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorobut-3-yn-2-ol has a molecular weight of 305.73 g/mol, XLogP of 3.93, 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]-1,1,1-trifluorobut-3-yn-2-ol is sourced from PubChem (CID 139231364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).