N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

C13H15F3N2O3S — CID 798048

IUPACN,N-diethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCCN(CC)C(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N2O3S/c1-3-17(4-2)12(19)8-22-11-6-5-9(13(14,15)16)7-10(11)18(20)21/h5-7H,3-4,8H2,1-2H3
InChIKeyQSYHEHWAPZABBF-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.57
Rot. Bonds6

About N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 798048) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID798048
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC NameN,N-diethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCCN(CC)C(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N2O3S/c1-3-17(4-2)12(19)8-22-11-6-5-9(13(14,15)16)7-10(11)18(20)21/h5-7H,3-4,8H2,1-2H3
InChIKeyQSYHEHWAPZABBF-UHFFFAOYSA-N
XLogP3.57
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
CID 1321581
2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-N-phenylacetamide
CID 564515
(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-nitrophenyl]-N-hydroxyprop-2-enamide
CID 42613823
(E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
CID 58425787
4-Methylthio-3-nitrobenzotrifluoride
CID 2775520
2-((2-Nitro-4-(trifluoromethyl)phenyl)thio)acetic acid
CID 699514
1-Methyl-4-({[2-nitro-4-(trifluoromethyl)phenyl]thio}acetyl)piperazine
CID 1311164
Ethyl 2-((2-nitro-4-(trifluoromethyl)phenyl)thio)acetate
CID 2916371
2-Nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene
CID 2823277
Ethyl 4-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]piperazine-1-carboxylate
CID 16284527
N-(3-fluorophenyl)-2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}acetamide
CID 574298
2-Nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene
CID 125487128

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 798048) is N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is CCN(CC)C(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is QSYHEHWAPZABBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c1-3-17(4-2)12(19)8-22-11-6-5-9(13(14,15)16)7-10(11)18(20)21/h5-7H,3-4,8H2,1-2H3.
What are the key properties of N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 336.34 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 798048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).