2-(2-amino-5-chloro-3-fluorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

C13H10ClF4NO — CID 54068872

IUPAC2-(2-amino-5-chloro-3-fluorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESNc1c(F)cc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C13H10ClF4NO/c14-8-5-9(11(19)10(15)6-8)12(20,13(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2,19H2
InChIKeyMEZCMGZLPPQOTC-UHFFFAOYSA-N
MW307.67 g/mol
LogP3.22
Rot. Bonds1

About 2-(2-amino-5-chloro-3-fluorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

2-(2-amino-5-chloro-3-fluorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (PubChem CID 54068872) has the molecular formula C13H10ClF4NO and a molecular weight of 307.67 g/mol. Its IUPAC name is 2-(2-amino-5-chloro-3-fluorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.

Molecular Properties

Compound Name2-(2-amino-5-chloro-3-fluorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
PubChem CID54068872
Molecular FormulaC13H10ClF4NO
Molecular Weight307.67 g/mol
Exact Mass307.04
IUPAC Name2-(2-amino-5-chloro-3-fluorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESNc1c(F)cc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C13H10ClF4NO/c14-8-5-9(11(19)10(15)6-8)12(20,13(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2,19H2
InChIKeyMEZCMGZLPPQOTC-UHFFFAOYSA-N
XLogP3.22
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.67
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chloro-3-fluorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The IUPAC name of 2-(2-amino-5-chloro-3-fluorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (CID 54068872) is 2-(2-amino-5-chloro-3-fluorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.
What is the SMILES notation for 2-(2-amino-5-chloro-3-fluorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The canonical SMILES for 2-(2-amino-5-chloro-3-fluorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is Nc1c(F)cc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F.
What is the InChIKey of 2-(2-amino-5-chloro-3-fluorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The InChIKey is MEZCMGZLPPQOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF4NO/c14-8-5-9(11(19)10(15)6-8)12(20,13(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2,19H2.
What are the key properties of 2-(2-amino-5-chloro-3-fluorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
2-(2-amino-5-chloro-3-fluorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol has a molecular weight of 307.67 g/mol, XLogP of 3.22, 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-chloro-3-fluorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is sourced from PubChem (CID 54068872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).