2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol

C16H11ClF3NO — CID 11120934

IUPAC2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol
SMILESNc1ccc(Cl)cc1C(O)(C#Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H11ClF3NO/c17-12-6-7-14(21)13(10-12)15(22,16(18,19)20)9-8-11-4-2-1-3-5-11/h1-7,10,22H,21H2
InChIKeyMAZOKIJIPGIFQC-UHFFFAOYSA-N
MW325.72 g/mol
LogP3.72
Rot. Bonds1

About 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol

2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol (PubChem CID 11120934) has the molecular formula C16H11ClF3NO and a molecular weight of 325.72 g/mol. Its IUPAC name is 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol
PubChem CID11120934
Molecular FormulaC16H11ClF3NO
Molecular Weight325.72 g/mol
Exact Mass325.05
IUPAC Name2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol
SMILESNc1ccc(Cl)cc1C(O)(C#Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H11ClF3NO/c17-12-6-7-14(21)13(10-12)15(22,16(18,19)20)9-8-11-4-2-1-3-5-11/h1-7,10,22H,21H2
InChIKeyMAZOKIJIPGIFQC-UHFFFAOYSA-N
XLogP3.72
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.72
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-Chloro-6-(triphenylmethyl)amino-alpha-cyclopropylethynyl-alpha-(trifluoromethyl)benzyl alcohol
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2-[2-(Tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
CID 15449198
(S)-1,1,1-Trifluoro-2-(2-nitro-5-chlorophenyl)-4-cyclopropyl-3-butyne-2-ol
CID 56837885
(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid
CID 70676952
2-Amino-5-chloro-3-(2-phenylethynyl)indol-3-ol
CID 49765264

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol?
The IUPAC name of 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol (CID 11120934) is 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol.
What is the SMILES notation for 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol?
The canonical SMILES for 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol is Nc1ccc(Cl)cc1C(O)(C#Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol?
The InChIKey is MAZOKIJIPGIFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO/c17-12-6-7-14(21)13(10-12)15(22,16(18,19)20)9-8-11-4-2-1-3-5-11/h1-7,10,22H,21H2.
What are the key properties of 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol?
2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol has a molecular weight of 325.72 g/mol, XLogP of 3.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol is sourced from PubChem (CID 11120934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).