1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one

C10H7ClF3NO3S — CID 166641601

IUPAC1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)C(Cl)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7ClF3NO3S/c1-5(16)9(11)7-3-2-6(19-10(12,13)14)4-8(7)15(17)18/h2-4,9H,1H3
InChIKeyIYFCCXDVZFMNRC-UHFFFAOYSA-N
MW313.68 g/mol
LogP4.08
Rot. Bonds4

About 1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one

1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 166641601) has the molecular formula C10H7ClF3NO3S and a molecular weight of 313.68 g/mol. Its IUPAC name is 1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID166641601
Molecular FormulaC10H7ClF3NO3S
Molecular Weight313.68 g/mol
Exact Mass312.98
IUPAC Name1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)C(Cl)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7ClF3NO3S/c1-5(16)9(11)7-3-2-6(19-10(12,13)14)4-8(7)15(17)18/h2-4,9H,1H3
InChIKeyIYFCCXDVZFMNRC-UHFFFAOYSA-N
XLogP4.08
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.68
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837563
1-chloro-1-[3-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641608
1-bromo-1-[2-nitro-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641594
1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640531
1-chloro-1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641613
1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640502
1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641078
N-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 167506648
1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837283
1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640577
methyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate
CID 91927826
1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 118854842

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 166641601) is 1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one is CC(=O)C(Cl)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is IYFCCXDVZFMNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO3S/c1-5(16)9(11)7-3-2-6(19-10(12,13)14)4-8(7)15(17)18/h2-4,9H,1H3.
What are the key properties of 1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 313.68 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 166641601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).