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

C10H7BrClF3OS — CID 134615533

IUPAC1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1ccc(SC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H7BrClF3OS/c11-7-5-6(8(16)3-4-12)1-2-9(7)17-10(13,14)15/h1-2,5H,3-4H2
InChIKeyCCNBXZHDXAKXFD-UHFFFAOYSA-N
MW347.58 g/mol
LogP4.87
Rot. Bonds4

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

1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one (PubChem CID 134615533) has the molecular formula C10H7BrClF3OS and a molecular weight of 347.58 g/mol. Its IUPAC name is 1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
PubChem CID134615533
Molecular FormulaC10H7BrClF3OS
Molecular Weight347.58 g/mol
Exact Mass345.90
IUPAC Name1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1ccc(SC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H7BrClF3OS/c11-7-5-6(8(16)3-4-12)1-2-9(7)17-10(13,14)15/h1-2,5H,3-4H2
InChIKeyCCNBXZHDXAKXFD-UHFFFAOYSA-N
XLogP4.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.58
LogP ≤ 54.87
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-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 166641527
1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one
CID 82124279
1-(3-bromo-4-fluorophenyl)-3-chloropropan-1-one
CID 82122677
1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134615569
1-[2,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 166641186
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 118804095
2-bromo-4-(3-chloropropanoyl)benzoyl chloride
CID 134619224
1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 118809764
3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134621767
1-(7-bromonaphthalen-2-yl)-3-chloropropan-1-one
CID 14452955
1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one
CID 118830209
3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one
CID 134638127

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one?
The IUPAC name of 1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one (CID 134615533) is 1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one?
The canonical SMILES for 1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one is O=C(CCCl)c1ccc(SC(F)(F)F)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one?
The InChIKey is CCNBXZHDXAKXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF3OS/c11-7-5-6(8(16)3-4-12)1-2-9(7)17-10(13,14)15/h1-2,5H,3-4H2.
What are the key properties of 1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one?
1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one has a molecular weight of 347.58 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one is sourced from PubChem (CID 134615533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).