N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide

C10H7F5N4O4S — CID 22617146

IUPACN'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide
SMILESCSC(F)(F)/C(N)=N\c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7F5N4O4S/c1-24-10(14,15)8(16)17-7-5(18(20)21)2-4(9(11,12)13)3-6(7)19(22)23/h2-3H,1H3,(H2,16,17)
InChIKeyDOKXOBBAASOGEF-UHFFFAOYSA-N
MW374.25 g/mol
LogP3.47
Rot. Bonds5

About N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide

N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide (PubChem CID 22617146) has the molecular formula C10H7F5N4O4S and a molecular weight of 374.25 g/mol. Its IUPAC name is N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide.

Molecular Properties

Compound NameN'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide
PubChem CID22617146
Molecular FormulaC10H7F5N4O4S
Molecular Weight374.25 g/mol
Exact Mass374.01
IUPAC NameN'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide
SMILESCSC(F)(F)/C(N)=N\c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7F5N4O4S/c1-24-10(14,15)8(16)17-7-5(18(20)21)2-4(9(11,12)13)3-6(7)19(22)23/h2-3H,1H3,(H2,16,17)
InChIKeyDOKXOBBAASOGEF-UHFFFAOYSA-N
XLogP3.47
TPSA124.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
CID 15906757
2,2-dichloro-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
CID 22617187
2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide
CID 22617167
N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidamide
CID 15906760
2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride
CID 139900925
3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride
CID 139900916
2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide
CID 150256780
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
2-iodo-6-nitro-4-(trifluoromethyl)benzamide
CID 171018413
2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid
CID 169355626

Frequently Asked Questions

What is the IUPAC name of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide?
The IUPAC name of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide (CID 22617146) is N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide.
What is the SMILES notation for N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide?
The canonical SMILES for N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide is CSC(F)(F)/C(N)=N\c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide?
The InChIKey is DOKXOBBAASOGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5N4O4S/c1-24-10(14,15)8(16)17-7-5(18(20)21)2-4(9(11,12)13)3-6(7)19(22)23/h2-3H,1H3,(H2,16,17).
What are the key properties of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide?
N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide has a molecular weight of 374.25 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide is sourced from PubChem (CID 22617146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).