N-[1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethylidene]hydroxylamine

C12H9F5N2O — CID 171579005

IUPACN-[1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethylidene]hydroxylamine
SMILESCc1c(C(=NO)C(F)(F)F)n(C)c2c(F)cc(F)cc12
InChIInChI=1S/C12H9F5N2O/c1-5-7-3-6(13)4-8(14)10(7)19(2)9(5)11(18-20)12(15,16)17/h3-4,20H,1-2H3
InChIKeyIDARYMDGXQTGOY-UHFFFAOYSA-N
MW292.21 g/mol
LogP3.51
Rot. Bonds1

About N-[1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethylidene]hydroxylamine

N-[1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethylidene]hydroxylamine (PubChem CID 171579005) has the molecular formula C12H9F5N2O and a molecular weight of 292.21 g/mol. Its IUPAC name is N-[1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethylidene]hydroxylamine
PubChem CID171579005
Molecular FormulaC12H9F5N2O
Molecular Weight292.21 g/mol
Exact Mass292.06
IUPAC NameN-[1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethylidene]hydroxylamine
SMILESCc1c(C(=NO)C(F)(F)F)n(C)c2c(F)cc(F)cc12
InChIInChI=1S/C12H9F5N2O/c1-5-7-3-6(13)4-8(14)10(7)19(2)9(5)11(18-20)12(15,16)17/h3-4,20H,1-2H3
InChIKeyIDARYMDGXQTGOY-UHFFFAOYSA-N
XLogP3.51
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethylidene]hydroxylamine?
The IUPAC name of N-[1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethylidene]hydroxylamine (CID 171579005) is N-[1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethylidene]hydroxylamine.
What is the SMILES notation for N-[1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethylidene]hydroxylamine?
The canonical SMILES for N-[1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethylidene]hydroxylamine is Cc1c(C(=NO)C(F)(F)F)n(C)c2c(F)cc(F)cc12.
What is the InChIKey of N-[1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethylidene]hydroxylamine?
The InChIKey is IDARYMDGXQTGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5N2O/c1-5-7-3-6(13)4-8(14)10(7)19(2)9(5)11(18-20)12(15,16)17/h3-4,20H,1-2H3.
What are the key properties of N-[1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethylidene]hydroxylamine?
N-[1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethylidene]hydroxylamine has a molecular weight of 292.21 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethylidene]hydroxylamine is sourced from PubChem (CID 171579005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).