2-fluoro-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene

C9H2F10S — CID 166641351

IUPAC2-fluoro-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene
SMILESFc1c(C(F)(F)F)ccc(C(F)(F)F)c1SC(F)(F)F
InChIInChI=1S/C9H2F10S/c10-5-3(7(11,12)13)1-2-4(8(14,15)16)6(5)20-9(17,18)19/h1-2H
InChIKeyPNVQOQBQOQBCAW-UHFFFAOYSA-N
MW332.16 g/mol
LogP5.48
Rot. Bonds1

About 2-fluoro-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene

2-fluoro-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene (PubChem CID 166641351) has the molecular formula C9H2F10S and a molecular weight of 332.16 g/mol. Its IUPAC name is 2-fluoro-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name2-fluoro-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene
PubChem CID166641351
Molecular FormulaC9H2F10S
Molecular Weight332.16 g/mol
Exact Mass331.97
IUPAC Name2-fluoro-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene
SMILESFc1c(C(F)(F)F)ccc(C(F)(F)F)c1SC(F)(F)F
InChIInChI=1S/C9H2F10S/c10-5-3(7(11,12)13)1-2-4(8(14,15)16)6(5)20-9(17,18)19/h1-2H
InChIKeyPNVQOQBQOQBCAW-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.16
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 2-fluoro-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene (CID 166641351) is 2-fluoro-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 2-fluoro-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 2-fluoro-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene is Fc1c(C(F)(F)F)ccc(C(F)(F)F)c1SC(F)(F)F.
What is the InChIKey of 2-fluoro-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is PNVQOQBQOQBCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F10S/c10-5-3(7(11,12)13)1-2-4(8(14,15)16)6(5)20-9(17,18)19/h1-2H.
What are the key properties of 2-fluoro-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene?
2-fluoro-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene has a molecular weight of 332.16 g/mol, XLogP of 5.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 166641351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).