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

C10H8BrF3OS — CID 134615569

IUPAC1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Br)c(SC(F)(F)F)c1
InChIInChI=1S/C10H8BrF3OS/c1-2-8(15)6-3-4-7(11)9(5-6)16-10(12,13)14/h3-5H,2H2,1H3
InChIKeyGJNYSMVPTCNTCX-UHFFFAOYSA-N
MW313.14 g/mol
LogP4.65
Rot. Bonds3

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

1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one (PubChem CID 134615569) has the molecular formula C10H8BrF3OS and a molecular weight of 313.14 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
PubChem CID134615569
Molecular FormulaC10H8BrF3OS
Molecular Weight313.14 g/mol
Exact Mass311.94
IUPAC Name1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Br)c(SC(F)(F)F)c1
InChIInChI=1S/C10H8BrF3OS/c1-2-8(15)6-3-4-7(11)9(5-6)16-10(12,13)14/h3-5H,2H2,1H3
InChIKeyGJNYSMVPTCNTCX-UHFFFAOYSA-N
XLogP4.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166641629
1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 134615533
1-[3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 21325272
1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one
CID 118819058
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 118854855
1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640837
1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 118854891
1-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 166641527
1-[5-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640843
4-bromo-3-propanoylbenzoic acid
CID 118834236
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
4-bromo-3-methylsulfanylbenzoic acid
CID 86047371

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one (CID 134615569) is 1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one is CCC(=O)c1ccc(Br)c(SC(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The InChIKey is GJNYSMVPTCNTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3OS/c1-2-8(15)6-3-4-7(11)9(5-6)16-10(12,13)14/h3-5H,2H2,1H3.
What are the key properties of 1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one?
1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one has a molecular weight of 313.14 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 134615569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).