2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide

C10H9F4N3O3S — CID 106432962

IUPAC2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
SMILESNc1c([N+](=O)[O-])ccc(F)c1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H9F4N3O3S/c11-5-1-2-6(17(19)20)8(15)7(5)9(18)16-3-4-21-10(12,13)14/h1-2H,3-4,15H2,(H,16,18)
InChIKeyBKURJZIWYSEIEK-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.30
Rot. Bonds5

About 2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide

2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide (PubChem CID 106432962) has the molecular formula C10H9F4N3O3S and a molecular weight of 327.26 g/mol. Its IUPAC name is 2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
PubChem CID106432962
Molecular FormulaC10H9F4N3O3S
Molecular Weight327.26 g/mol
Exact Mass327.03
IUPAC Name2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
SMILESNc1c([N+](=O)[O-])ccc(F)c1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H9F4N3O3S/c11-5-1-2-6(17(19)20)8(15)7(5)9(18)16-3-4-21-10(12,13)14/h1-2H,3-4,15H2,(H,16,18)
InChIKeyBKURJZIWYSEIEK-UHFFFAOYSA-N
XLogP2.30
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 103732898
2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide
CID 107122826
2-amino-6-fluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 107122948
2-amino-N-(2-ethylbutyl)-6-fluoro-3-nitrobenzamide
CID 107123381
2-amino-6-fluoro-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122853
2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide
CID 107123230
3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 103873119
2-amino-N-cyclopentyl-6-fluoro-3-nitrobenzamide
CID 107122863
N-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689
2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
CID 107123216
N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773252
2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 107122944

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The IUPAC name of 2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide (CID 106432962) is 2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The canonical SMILES for 2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide is Nc1c([N+](=O)[O-])ccc(F)c1C(=O)NCCSC(F)(F)F.
What is the InChIKey of 2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The InChIKey is BKURJZIWYSEIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N3O3S/c11-5-1-2-6(17(19)20)8(15)7(5)9(18)16-3-4-21-10(12,13)14/h1-2H,3-4,15H2,(H,16,18).
What are the key properties of 2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide has a molecular weight of 327.26 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 106432962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).