N-[4-chloro-2-[N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide

C17H13ClF4N2O4S — CID 76839249

IUPACN-[4-chloro-2-[N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide
SMILESCC(=O)N(c1ccc(Cl)cc1C(C)=NOc1ccc(F)cc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H13ClF4N2O4S/c1-10(23-28-14-6-4-13(19)5-7-14)15-9-12(18)3-8-16(15)24(11(2)25)29(26,27)17(20,21)22/h3-9H,1-2H3
InChIKeyJMTOXJIOXDOEHJ-UHFFFAOYSA-N
MW452.81 g/mol
LogP4.48
Rot. Bonds5

About N-[4-chloro-2-[N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide

N-[4-chloro-2-[N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide (PubChem CID 76839249) has the molecular formula C17H13ClF4N2O4S and a molecular weight of 452.81 g/mol. Its IUPAC name is N-[4-chloro-2-[N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-[N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide
PubChem CID76839249
Molecular FormulaC17H13ClF4N2O4S
Molecular Weight452.81 g/mol
Exact Mass452.02
IUPAC NameN-[4-chloro-2-[N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide
SMILESCC(=O)N(c1ccc(Cl)cc1C(C)=NOc1ccc(F)cc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H13ClF4N2O4S/c1-10(23-28-14-6-4-13(19)5-7-14)15-9-12(18)3-8-16(15)24(11(2)25)29(26,27)17(20,21)22/h3-9H,1-2H3
InChIKeyJMTOXJIOXDOEHJ-UHFFFAOYSA-N
XLogP4.48
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.81
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 59021263
N-[4-chloro-2-[N-[(4-chlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide
CID 76839251
(Z)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-(4-methylphenoxy)ethanimine
CID 123826355
N-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
CID 59021136
(Z)-N-(4-chlorophenoxy)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethanimine
CID 123518622
N-[4-chloro-2-[C-methyl-N-(2-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91563126
methyl N-[4-chloro-2-[(4-fluorophenyl)carbamoyl]phenyl]-N-propan-2-ylcarbamate
CID 134109333
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(4-fluorophenoxy)methanimine
CID 88957450
N-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide
CID 87835251
N-[2-(N-methoxy-C-methylcarbonimidoyl)-4-pyrimidin-2-yloxyphenyl]-N-(trifluoromethylsulfonyl)cyclohexanecarboxamide
CID 139704276
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
(E)-N-(4-chlorophenoxy)-1-[5-chloro-2-(trifluoromethyl)phenyl]butan-1-imine
CID 88957446

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide?
The IUPAC name of N-[4-chloro-2-[N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide (CID 76839249) is N-[4-chloro-2-[N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide.
What is the SMILES notation for N-[4-chloro-2-[N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide?
The canonical SMILES for N-[4-chloro-2-[N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide is CC(=O)N(c1ccc(Cl)cc1C(C)=NOc1ccc(F)cc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-[N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide?
The InChIKey is JMTOXJIOXDOEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N2O4S/c1-10(23-28-14-6-4-13(19)5-7-14)15-9-12(18)3-8-16(15)24(11(2)25)29(26,27)17(20,21)22/h3-9H,1-2H3.
What are the key properties of N-[4-chloro-2-[N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide?
N-[4-chloro-2-[N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide has a molecular weight of 452.81 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide is sourced from PubChem (CID 76839249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).