1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one

C10H8F3NO3S — CID 166641629

IUPAC1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(SC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8F3NO3S/c1-2-8(15)6-3-4-9(18-10(11,12)13)7(5-6)14(16)17/h3-5H,2H2,1H3
InChIKeyFUBMJOWTALHIKQ-UHFFFAOYSA-N
MW279.24 g/mol
LogP3.80
Rot. Bonds4

About 1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one

1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one (PubChem CID 166641629) has the molecular formula C10H8F3NO3S and a molecular weight of 279.24 g/mol. Its IUPAC name is 1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
PubChem CID166641629
Molecular FormulaC10H8F3NO3S
Molecular Weight279.24 g/mol
Exact Mass279.02
IUPAC Name1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(SC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8F3NO3S/c1-2-8(15)6-3-4-9(18-10(11,12)13)7(5-6)14(16)17/h3-5H,2H2,1H3
InChIKeyFUBMJOWTALHIKQ-UHFFFAOYSA-N
XLogP3.80
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 53.80
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-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134615569
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
1-[3-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166641627
1-chloro-1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641613
2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid
CID 82991242
1-[3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 21325272
tert-butyl 2-nitro-4-propanoylbenzenecarboperoxoate
CID 174551936
3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198
2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene
CID 134620279
1-[5-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640843
4-(2-nitro-4-propanoylphenoxy)butanoic acid
CID 82064067

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one (CID 166641629) is 1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one is CCC(=O)c1ccc(SC(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The InChIKey is FUBMJOWTALHIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3S/c1-2-8(15)6-3-4-9(18-10(11,12)13)7(5-6)14(16)17/h3-5H,2H2,1H3.
What are the key properties of 1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one?
1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one has a molecular weight of 279.24 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 166641629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).