1-butyl-4-fluoro-2-(trifluoromethylsulfanyl)benzene

C11H12F4S — CID 123435070

IUPAC1-butyl-4-fluoro-2-(trifluoromethylsulfanyl)benzene
SMILESCCCCc1ccc(F)cc1SC(F)(F)F
InChIInChI=1S/C11H12F4S/c1-2-3-4-8-5-6-9(12)7-10(8)16-11(13,14)15/h5-7H,2-4H2,1H3
InChIKeyZHRXGIYDEXIVFC-UHFFFAOYSA-N
MW252.28 g/mol
LogP4.78
Rot. Bonds4

About 1-butyl-4-fluoro-2-(trifluoromethylsulfanyl)benzene

1-butyl-4-fluoro-2-(trifluoromethylsulfanyl)benzene (PubChem CID 123435070) has the molecular formula C11H12F4S and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-butyl-4-fluoro-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-butyl-4-fluoro-2-(trifluoromethylsulfanyl)benzene
PubChem CID123435070
Molecular FormulaC11H12F4S
Molecular Weight252.28 g/mol
Exact Mass252.06
IUPAC Name1-butyl-4-fluoro-2-(trifluoromethylsulfanyl)benzene
SMILESCCCCc1ccc(F)cc1SC(F)(F)F
InChIInChI=1S/C11H12F4S/c1-2-3-4-8-5-6-9(12)7-10(8)16-11(13,14)15/h5-7H,2-4H2,1H3
InChIKeyZHRXGIYDEXIVFC-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-fluoro-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-butyl-4-fluoro-2-(trifluoromethylsulfanyl)benzene (CID 123435070) is 1-butyl-4-fluoro-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-butyl-4-fluoro-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-butyl-4-fluoro-2-(trifluoromethylsulfanyl)benzene is CCCCc1ccc(F)cc1SC(F)(F)F.
What is the InChIKey of 1-butyl-4-fluoro-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is ZHRXGIYDEXIVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4S/c1-2-3-4-8-5-6-9(12)7-10(8)16-11(13,14)15/h5-7H,2-4H2,1H3.
What are the key properties of 1-butyl-4-fluoro-2-(trifluoromethylsulfanyl)benzene?
1-butyl-4-fluoro-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 252.28 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-fluoro-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 123435070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).