1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one

C11H7ClF6OS — CID 170836594

IUPAC1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESO=C(CCl)Cc1ccc(SC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H7ClF6OS/c12-5-7(19)3-6-1-2-8(20-11(16,17)18)4-9(6)10(13,14)15/h1-2,4H,3,5H2
InChIKeyBUURFJNTIKRXQF-UHFFFAOYSA-N
MW336.68 g/mol
LogP4.67
Rot. Bonds4

About 1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one

1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 170836594) has the molecular formula C11H7ClF6OS and a molecular weight of 336.68 g/mol. Its IUPAC name is 1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID170836594
Molecular FormulaC11H7ClF6OS
Molecular Weight336.68 g/mol
Exact Mass335.98
IUPAC Name1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESO=C(CCl)Cc1ccc(SC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H7ClF6OS/c12-5-7(19)3-6-1-2-8(20-11(16,17)18)4-9(6)10(13,14)15/h1-2,4H,3,5H2
InChIKeyBUURFJNTIKRXQF-UHFFFAOYSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641207
1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836877
1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640781
1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616050
1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616318
1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616366
1-chloro-3-[2-(trifluoromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836565
1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641228
1-bromo-3-[2-fluoro-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641354
1-bromo-3-[2-iodo-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641191
1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 118832405
[4-ethylsulfanyl-2-(trifluoromethyl)phenyl]methanol
CID 79018308

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 170836594) is 1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one is O=C(CCl)Cc1ccc(SC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is BUURFJNTIKRXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF6OS/c12-5-7(19)3-6-1-2-8(20-11(16,17)18)4-9(6)10(13,14)15/h1-2,4H,3,5H2.
What are the key properties of 1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 336.68 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 170836594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).