3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide

C10H8ClF3N2O3S — CID 103873119

IUPAC3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
SMILESO=C(NCCSC(F)(F)F)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H8ClF3N2O3S/c11-7-5-6(1-2-8(7)16(18)19)9(17)15-3-4-20-10(12,13)14/h1-2,5H,3-4H2,(H,15,17)
InChIKeyFAIWDDITVKYWNH-UHFFFAOYSA-N
MW328.70 g/mol
LogP3.23
Rot. Bonds5

About 3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide

3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide (PubChem CID 103873119) has the molecular formula C10H8ClF3N2O3S and a molecular weight of 328.70 g/mol. Its IUPAC name is 3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
PubChem CID103873119
Molecular FormulaC10H8ClF3N2O3S
Molecular Weight328.70 g/mol
Exact Mass327.99
IUPAC Name3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
SMILESO=C(NCCSC(F)(F)F)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H8ClF3N2O3S/c11-7-5-6(1-2-8(7)16(18)19)9(17)15-3-4-20-10(12,13)14/h1-2,5H,3-4H2,(H,15,17)
InChIKeyFAIWDDITVKYWNH-UHFFFAOYSA-N
XLogP3.23
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.70
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 104864823
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432507
2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate
CID 83210859
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
3-chloro-N-hex-5-ynyl-4-nitrobenzamide
CID 103873331
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
CID 82781662
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
3-chloro-4-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 82778500
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide
CID 104864836
N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide
CID 82780869
3-chloro-N-(2,3-dihydroxypropyl)-4-nitrobenzamide
CID 82780881

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The IUPAC name of 3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide (CID 103873119) is 3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The canonical SMILES for 3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide is O=C(NCCSC(F)(F)F)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The InChIKey is FAIWDDITVKYWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N2O3S/c11-7-5-6(1-2-8(7)16(18)19)9(17)15-3-4-20-10(12,13)14/h1-2,5H,3-4H2,(H,15,17).
What are the key properties of 3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide has a molecular weight of 328.70 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 103873119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).