N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide

C11H12F4N2O3S — CID 25096132

IUPACN-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCO/N=C(\C)c1ccc(F)cc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12F4N2O3S/c1-3-20-16-7(2)9-5-4-8(12)6-10(9)17-21(18,19)11(13,14)15/h4-6,17H,3H2,1-2H3/b16-7+
InChIKeyVBXKRWWUMFNORM-FRKPEAEDSA-N
MW328.29 g/mol
LogP2.85
Rot. Bonds5

About N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 25096132) has the molecular formula C11H12F4N2O3S and a molecular weight of 328.29 g/mol. Its IUPAC name is N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID25096132
Molecular FormulaC11H12F4N2O3S
Molecular Weight328.29 g/mol
Exact Mass328.05
IUPAC NameN-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCO/N=C(\C)c1ccc(F)cc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12F4N2O3S/c1-3-20-16-7(2)9-5-4-8(12)6-10(9)17-21(18,19)11(13,14)15/h4-6,17H,3H2,1-2H3/b16-7+
InChIKeyVBXKRWWUMFNORM-FRKPEAEDSA-N
XLogP2.85
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90883012
1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide
CID 11675490
N-[4-chloro-2-(C-methyl-N-prop-2-ynoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91306337
N-(2-amino-5-fluorophenyl)-1,1,1-trifluoromethanesulfonamide
CID 63257611
N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021109
N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205639
N-[4-chloro-2-[C-methyl-N-(2-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91563126
1,1,1-trifluoro-N-(4-fluoro-2-propan-2-ylphenyl)methanesulfonamide
CID 130409599
N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91037463
N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205663
2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid
CID 61456671
(E)-1-(2,5-dimethylphenyl)-N-ethoxyethanimine
CID 89246077

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide (CID 25096132) is N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide is CCO/N=C(\C)c1ccc(F)cc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is VBXKRWWUMFNORM-FRKPEAEDSA-N. The full InChI is InChI=1S/C11H12F4N2O3S/c1-3-20-16-7(2)9-5-4-8(12)6-10(9)17-21(18,19)11(13,14)15/h4-6,17H,3H2,1-2H3/b16-7+.
What are the key properties of N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 328.29 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 25096132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).