N-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropylidene]hydroxylamine

C13H13F2NO2 — CID 171578990

IUPACN-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropylidene]hydroxylamine
SMILESCc1c(C(=NO)C(C)C)oc2c(F)cc(F)cc12
InChIInChI=1S/C13H13F2NO2/c1-6(2)11(16-17)12-7(3)9-4-8(14)5-10(15)13(9)18-12/h4-6,17H,1-3H3
InChIKeySNEFQHHVIPNKIC-UHFFFAOYSA-N
MW253.25 g/mol
LogP3.85
Rot. Bonds2

About N-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropylidene]hydroxylamine

N-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropylidene]hydroxylamine (PubChem CID 171578990) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is N-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropylidene]hydroxylamine
PubChem CID171578990
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC NameN-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropylidene]hydroxylamine
SMILESCc1c(C(=NO)C(C)C)oc2c(F)cc(F)cc12
InChIInChI=1S/C13H13F2NO2/c1-6(2)11(16-17)12-7(3)9-4-8(14)5-10(15)13(9)18-12/h4-6,17H,1-3H3
InChIKeySNEFQHHVIPNKIC-UHFFFAOYSA-N
XLogP3.85
TPSA45.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)ethanone
CID 43155094
methyl 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate
CID 166532199
cyclohexyl-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 66777401
1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethanol
CID 166532490
3-ethyl-5,7-difluoro-1-benzofuran-2-carboxamide
CID 143317392
3-acetamido-5,7-difluoro-1-benzofuran-2-carboxamide
CID 23148988
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951065
7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187612
7-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzofuran-2-carboxamide
CID 43393388
1-(5,7-difluoro-1-benzofuran-2-yl)ethanol
CID 65438966
N-[1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethylidene]hydroxylamine
CID 171579005
7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187611

Frequently Asked Questions

What is the IUPAC name of N-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropylidene]hydroxylamine?
The IUPAC name of N-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropylidene]hydroxylamine (CID 171578990) is N-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropylidene]hydroxylamine.
What is the SMILES notation for N-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropylidene]hydroxylamine?
The canonical SMILES for N-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropylidene]hydroxylamine is Cc1c(C(=NO)C(C)C)oc2c(F)cc(F)cc12.
What is the InChIKey of N-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropylidene]hydroxylamine?
The InChIKey is SNEFQHHVIPNKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-6(2)11(16-17)12-7(3)9-4-8(14)5-10(15)13(9)18-12/h4-6,17H,1-3H3.
What are the key properties of N-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropylidene]hydroxylamine?
N-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropylidene]hydroxylamine has a molecular weight of 253.25 g/mol, XLogP of 3.85, 2 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-3-methyl-1-benzofuran-2-yl)-2-methylpropylidene]hydroxylamine is sourced from PubChem (CID 171578990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).