ethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate

C13H19FN2O2 — CID 176566890

IUPACethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate
SMILESCC.[H]/N=C(\C)c1c(F)cc(C)cc1NC(=O)OC
InChIInChI=1S/C11H13FN2O2.C2H6/c1-6-4-8(12)10(7(2)13)9(5-6)14-11(15)16-3;1-2/h4-5,13H,1-3H3,(H,14,15);1-2H3/b13-7+;
InChIKeyNWTQJEJHVMHZCT-FTPOTTDRSA-N
MW254.30 g/mol
LogP3.73
Rot. Bonds2

About ethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate

ethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate (PubChem CID 176566890) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is ethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate.

Molecular Properties

Compound Nameethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate
PubChem CID176566890
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Nameethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate
SMILESCC.[H]/N=C(\C)c1c(F)cc(C)cc1NC(=O)OC
InChIInChI=1S/C11H13FN2O2.C2H6/c1-6-4-8(12)10(7(2)13)9(5-6)14-11(15)16-3;1-2/h4-5,13H,1-3H3,(H,14,15);1-2H3/b13-7+;
InChIKeyNWTQJEJHVMHZCT-FTPOTTDRSA-N
XLogP3.73
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.73
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

ethane;2-ethanimidoyl-N-ethyl-3-fluoro-5-methylaniline
CID 176566452
ethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine
CID 176566077
N-(3-amino-2-ethanimidoyl-5-methylphenyl)acetamide
CID 176566184
N-(3-chloro-2-ethanimidoyl-5-methylphenyl)propanamide
CID 176566314
2,6-difluoro-4-methylbenzoate
CID 86307703
methyl N-(5-chloro-2-fluorophenyl)carbamate
CID 110778567
ethane;methyl N-[4-fluoro-3-(hydroxyamino)phenyl]carbamate
CID 143021974
6-(2-fluoro-4-methylanilino)-3-imino-5-methoxyhex-5-ene-2,4-dione
CID 149281472
methyl N-[3,5-bis(methoxycarbonylamino)-2-methylphenyl]carbamate
CID 149435265
methyl N-(2-hydroxy-4-methylphenyl)carbamate
CID 61269197
methyl 4-acetamido-2,3,6-trifluorobenzoate
CID 162354663
methyl 2-fluoro-6-formyl-4-methylbenzoate
CID 171011352

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate?
The IUPAC name of ethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate (CID 176566890) is ethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate.
What is the SMILES notation for ethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate?
The canonical SMILES for ethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate is CC.[H]/N=C(\C)c1c(F)cc(C)cc1NC(=O)OC.
What is the InChIKey of ethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate?
The InChIKey is NWTQJEJHVMHZCT-FTPOTTDRSA-N. The full InChI is InChI=1S/C11H13FN2O2.C2H6/c1-6-4-8(12)10(7(2)13)9(5-6)14-11(15)16-3;1-2/h4-5,13H,1-3H3,(H,14,15);1-2H3/b13-7+;.
What are the key properties of ethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate?
ethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate has a molecular weight of 254.30 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate is sourced from PubChem (CID 176566890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).