N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C12H11ClF6N2O3S — CID 91037463

IUPACN-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCC(=NOCC(F)(F)F)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H11ClF6N2O3S/c1-2-9(20-24-6-11(14,15)16)8-5-7(13)3-4-10(8)21-25(22,23)12(17,18)19/h3-5,21H,2,6H2,1H3
InChIKeyXTBZIHRNISKGJP-UHFFFAOYSA-N
MW412.74 g/mol
LogP4.29
Rot. Bonds6

About N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 91037463) has the molecular formula C12H11ClF6N2O3S and a molecular weight of 412.74 g/mol. Its IUPAC name is N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID91037463
Molecular FormulaC12H11ClF6N2O3S
Molecular Weight412.74 g/mol
Exact Mass412.01
IUPAC NameN-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCC(=NOCC(F)(F)F)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H11ClF6N2O3S/c1-2-9(20-24-6-11(14,15)16)8-5-7(13)3-4-10(8)21-25(22,23)12(17,18)19/h3-5,21H,2,6H2,1H3
InChIKeyXTBZIHRNISKGJP-UHFFFAOYSA-N
XLogP4.29
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.74
LogP ≤ 54.29
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-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 25096878
N-[4-chloro-2-[N-(cyclohexylmethoxy)-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 86604003
N-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 24936140
N-[4-chloro-2-[(E)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021081
N-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-3-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021165
N-[4-chloro-2-[(E)-C-ethyl-N-[[4-(1-methoxyethenyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205521
N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90883012
N-[4-chloro-2-[C-propyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90901797
N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205636
N-[4-chloro-2-(C-methyl-N-prop-2-ynoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91306337
N-[4-chloro-2-(N-cyclohexyloxy-C-propylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91245439
N-[4-chloro-2-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91544664

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 91037463) is N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide is CCC(=NOCC(F)(F)F)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is XTBZIHRNISKGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF6N2O3S/c1-2-9(20-24-6-11(14,15)16)8-5-7(13)3-4-10(8)21-25(22,23)12(17,18)19/h3-5,21H,2,6H2,1H3.
What are the key properties of N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 412.74 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 91037463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).