2-(2-amino-5-chlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol

C10H7ClF3NO — CID 18972706

IUPAC2-(2-amino-5-chlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol
SMILESC#CC(O)(c1cc(Cl)ccc1N)C(F)(F)F
InChIInChI=1S/C10H7ClF3NO/c1-2-9(16,10(12,13)14)7-5-6(11)3-4-8(7)15/h1,3-5,16H,15H2
InChIKeySENLZSXKQUSKOS-UHFFFAOYSA-N
MW249.62 g/mol
LogP2.31
Rot. Bonds1

About 2-(2-amino-5-chlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol

2-(2-amino-5-chlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol (PubChem CID 18972706) has the molecular formula C10H7ClF3NO and a molecular weight of 249.62 g/mol. Its IUPAC name is 2-(2-amino-5-chlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol.

Molecular Properties

Compound Name2-(2-amino-5-chlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol
PubChem CID18972706
Molecular FormulaC10H7ClF3NO
Molecular Weight249.62 g/mol
Exact Mass249.02
IUPAC Name2-(2-amino-5-chlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol
SMILESC#CC(O)(c1cc(Cl)ccc1N)C(F)(F)F
InChIInChI=1S/C10H7ClF3NO/c1-2-9(16,10(12,13)14)7-5-6(11)3-4-8(7)15/h1,3-5,16H,15H2
InChIKeySENLZSXKQUSKOS-UHFFFAOYSA-N
XLogP2.31
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.62
LogP ≤ 52.31
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

2-Amino-5-chlorobenzhydrol
CID 2769707
1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoro-1,1-ethanediol, hydrochloride
CID 49758832
Efavirenz aminoalcohol
CID 11033574
2-Amino-5-chlorobenzyl alcohol
CID 586754
(R)-5-Chloro-alpha-(cyclopropylethynyl)-2-amino-alpha-(trifluoromethyl) benzenemethanol
CID 10891562
1-(2-Amino-5-chlorophenyl)-1-phenylethanol
CID 102944
2-(2-Amino-5-chlorophenyl)propan-2-ol
CID 117104067
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-(2-Amino-5-chlorophenyl)-4-phenyl-1,1,1-trifluoro-3-butyn-2-ol
CID 11120934
2-Amino-5-chloro-alpha-(2-cyclopropylethynyl)-alpha-(trifluoromethyl)benzenemethanol
CID 9838935

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol?
The IUPAC name of 2-(2-amino-5-chlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol (CID 18972706) is 2-(2-amino-5-chlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol.
What is the SMILES notation for 2-(2-amino-5-chlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol?
The canonical SMILES for 2-(2-amino-5-chlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol is C#CC(O)(c1cc(Cl)ccc1N)C(F)(F)F.
What is the InChIKey of 2-(2-amino-5-chlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol?
The InChIKey is SENLZSXKQUSKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO/c1-2-9(16,10(12,13)14)7-5-6(11)3-4-8(7)15/h1,3-5,16H,15H2.
What are the key properties of 2-(2-amino-5-chlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol?
2-(2-amino-5-chlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol has a molecular weight of 249.62 g/mol, XLogP of 2.31, 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-trifluorobut-3-yn-2-ol is sourced from PubChem (CID 18972706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).