O-[2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]hydroxylamine

C13H12ClF3N2O — CID 66869727

IUPACO-[2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]hydroxylamine
SMILESNOC(C#CC1CC1)(c1cc(Cl)ccc1N)C(F)(F)F
InChIInChI=1S/C13H12ClF3N2O/c14-9-3-4-11(18)10(7-9)12(20-19,13(15,16)17)6-5-8-1-2-8/h3-4,7-8H,1-2,18-19H2
InChIKeyNQXVLXNCYPNPTD-UHFFFAOYSA-N
MW304.70 g/mol
LogP2.98
Rot. Bonds2

About O-[2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]hydroxylamine

O-[2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]hydroxylamine (PubChem CID 66869727) has the molecular formula C13H12ClF3N2O and a molecular weight of 304.70 g/mol. Its IUPAC name is O-[2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]hydroxylamine.

Molecular Properties

Compound NameO-[2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]hydroxylamine
PubChem CID66869727
Molecular FormulaC13H12ClF3N2O
Molecular Weight304.70 g/mol
Exact Mass304.06
IUPAC NameO-[2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]hydroxylamine
SMILESNOC(C#CC1CC1)(c1cc(Cl)ccc1N)C(F)(F)F
InChIInChI=1S/C13H12ClF3N2O/c14-9-3-4-11(18)10(7-9)12(20-19,13(15,16)17)6-5-8-1-2-8/h3-4,7-8H,1-2,18-19H2
InChIKeyNQXVLXNCYPNPTD-UHFFFAOYSA-N
XLogP2.98
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]hydroxylamine?
The IUPAC name of O-[2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]hydroxylamine (CID 66869727) is O-[2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]hydroxylamine.
What is the SMILES notation for O-[2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]hydroxylamine?
The canonical SMILES for O-[2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]hydroxylamine is NOC(C#CC1CC1)(c1cc(Cl)ccc1N)C(F)(F)F.
What is the InChIKey of O-[2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]hydroxylamine?
The InChIKey is NQXVLXNCYPNPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O/c14-9-3-4-11(18)10(7-9)12(20-19,13(15,16)17)6-5-8-1-2-8/h3-4,7-8H,1-2,18-19H2.
What are the key properties of O-[2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]hydroxylamine?
O-[2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]hydroxylamine has a molecular weight of 304.70 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]hydroxylamine is sourced from PubChem (CID 66869727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).