ethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine

C16H27FN2O — CID 176566077

IUPACethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine
SMILESCC.CC.[H]/N=C(\C)c1c(F)cc(C)cc1NC1COC1
InChIInChI=1S/C12H15FN2O.2C2H6/c1-7-3-10(13)12(8(2)14)11(4-7)15-9-5-16-6-9;2*1-2/h3-4,9,14-15H,5-6H2,1-2H3;2*1-2H3/b14-8+;;
InChIKeyIMFHSJNKPABTDJ-JPMXUBAOSA-N
MW282.40 g/mol
LogP4.38
Rot. Bonds3

About ethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine

ethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine (PubChem CID 176566077) has the molecular formula C16H27FN2O and a molecular weight of 282.40 g/mol. Its IUPAC name is ethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine.

Molecular Properties

Compound Nameethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine
PubChem CID176566077
Molecular FormulaC16H27FN2O
Molecular Weight282.40 g/mol
Exact Mass282.21
IUPAC Nameethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine
SMILESCC.CC.[H]/N=C(\C)c1c(F)cc(C)cc1NC1COC1
InChIInChI=1S/C12H15FN2O.2C2H6/c1-7-3-10(13)12(8(2)14)11(4-7)15-9-5-16-6-9;2*1-2/h3-4,9,14-15H,5-6H2,1-2H3;2*1-2H3/b14-8+;;
InChIKeyIMFHSJNKPABTDJ-JPMXUBAOSA-N
XLogP4.38
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine
CID 176565933
ethane;2-ethanimidoyl-N-ethyl-3-fluoro-5-methylaniline
CID 176566452
N-butyl-2-ethanimidoyl-3-fluoro-5-methylaniline;ethane
CID 176566073
ethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate
CID 176566890
N-(2-fluoro-4-methylphenyl)oxetan-3-amine
CID 63622533
N-(5-chloro-2-fluorophenyl)oxetan-3-amine
CID 63624205
N-(3-amino-2-ethanimidoyl-5-methylphenyl)acetamide
CID 176566184
2-methoxy-5-methyl-N-(oxetan-3-yl)pyridin-3-amine
CID 130690143
2-chloro-5-methyl-N-(oxetan-3-yl)pyridin-4-amine;ethane
CID 153404830
N-(2,6-dibromo-4-methylphenyl)oxetan-3-amine
CID 63623093
N-[5-(1-aminoethyl)-2-fluorophenyl]oxetan-3-amine
CID 164878073
N-(2-methylphenyl)oxetan-3-amine
CID 63624753

Frequently Asked Questions

What is the IUPAC name of ethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine?
The IUPAC name of ethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine (CID 176566077) is ethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine.
What is the SMILES notation for ethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine?
The canonical SMILES for ethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine is CC.CC.[H]/N=C(\C)c1c(F)cc(C)cc1NC1COC1.
What is the InChIKey of ethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine?
The InChIKey is IMFHSJNKPABTDJ-JPMXUBAOSA-N. The full InChI is InChI=1S/C12H15FN2O.2C2H6/c1-7-3-10(13)12(8(2)14)11(4-7)15-9-5-16-6-9;2*1-2/h3-4,9,14-15H,5-6H2,1-2H3;2*1-2H3/b14-8+;;.
What are the key properties of ethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine?
ethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine has a molecular weight of 282.40 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine is sourced from PubChem (CID 176566077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).