(2R)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

C13H11ClF3NO — CID 10891562

IUPAC(2R)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESNc1ccc(Cl)cc1[C@](O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C13H11ClF3NO/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-4,7-8,19H,1-2,18H2/t12-/m1/s1
InChIKeyKEMUGFRERPPUHB-GFCCVEGCSA-N
MW289.68 g/mol
LogP3.09
Rot. Bonds1

About (2R)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

(2R)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (PubChem CID 10891562) has the molecular formula C13H11ClF3NO and a molecular weight of 289.68 g/mol. Its IUPAC name is (2R)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.

Molecular Properties

Compound Name(2R)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
PubChem CID10891562
Molecular FormulaC13H11ClF3NO
Molecular Weight289.68 g/mol
Exact Mass289.05
IUPAC Name(2R)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESNc1ccc(Cl)cc1[C@](O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C13H11ClF3NO/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-4,7-8,19H,1-2,18H2/t12-/m1/s1
InChIKeyKEMUGFRERPPUHB-GFCCVEGCSA-N
XLogP3.09
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 53.09
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
1-(2-Amino-5-chlorophenyl)-1-phenylethanol
CID 102944
2-(2-Amino-5-chlorophenyl)propan-2-ol
CID 117104067
3-Chloro-6-(triphenylmethyl)amino-alpha-cyclopropylethynyl-alpha-(trifluoromethyl)benzyl alcohol
CID 15363077
2-[2-(Tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
CID 15449198
N-[2-[(S)-1-(Trifluoromethyl)-1-hydroxy-3-cyclopropyl-2-propynyl]-4-chlorophenyl]pivalamide
CID 49763975
(S)-1,1,1-Trifluoro-2-(2-nitro-5-chlorophenyl)-4-cyclopropyl-3-butyne-2-ol
CID 56837885
Efavirenz Impurity 39
CID 66713098
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The IUPAC name of (2R)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (CID 10891562) is (2R)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.
What is the SMILES notation for (2R)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The canonical SMILES for (2R)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is Nc1ccc(Cl)cc1[C@](O)(C#CC1CC1)C(F)(F)F.
What is the InChIKey of (2R)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The InChIKey is KEMUGFRERPPUHB-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H11ClF3NO/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-4,7-8,19H,1-2,18H2/t12-/m1/s1.
What are the key properties of (2R)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
(2R)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol has a molecular weight of 289.68 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is sourced from PubChem (CID 10891562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).