2,4-difluoro-3-(trifluoromethyl)benzenethiol

C7H3F5S — CID 56604720

IUPAC2,4-difluoro-3-(trifluoromethyl)benzenethiol
SMILESFc1ccc(S)c(F)c1C(F)(F)F
InChIInChI=1S/C7H3F5S/c8-3-1-2-4(13)6(9)5(3)7(10,11)12/h1-2,13H
InChIKeyVZPOEMGLDJHIEX-UHFFFAOYSA-N
MW214.16 g/mol
LogP3.27
Rot. Bonds

About 2,4-difluoro-3-(trifluoromethyl)benzenethiol

2,4-difluoro-3-(trifluoromethyl)benzenethiol (PubChem CID 56604720) has the molecular formula C7H3F5S and a molecular weight of 214.16 g/mol. Its IUPAC name is 2,4-difluoro-3-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name2,4-difluoro-3-(trifluoromethyl)benzenethiol
PubChem CID56604720
Molecular FormulaC7H3F5S
Molecular Weight214.16 g/mol
Exact Mass213.99
IUPAC Name2,4-difluoro-3-(trifluoromethyl)benzenethiol
SMILESFc1ccc(S)c(F)c1C(F)(F)F
InChIInChI=1S/C7H3F5S/c8-3-1-2-4(13)6(9)5(3)7(10,11)12/h1-2,13H
InChIKeyVZPOEMGLDJHIEX-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.16
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4-trifluorobenzenethiol;trihydrofluoride
CID 173024870
1-ethyl-2,4-difluoro-3-(trifluoromethyl)benzene
CID 19702594
2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid
CID 171931097
3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol
CID 171008441
1,3-difluoro-4-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene
CID 155021913
1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene
CID 164597128
2,4,6-trifluoro-3-(trifluoromethyl)benzaldehyde
CID 19995599
1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene
CID 169336513
4-bromo-2-[2,4-difluoro-3-(trifluoromethyl)phenyl]pyridine
CID 141396417
5-chloro-1,3-difluoro-2-(trifluoromethyl)benzene
CID 23450922
ethane;1-fluoro-3-methyl-2-(trifluoromethyl)benzene
CID 143902908
1-fluoro-3-(2-fluorophenyl)-2-(trifluoromethyl)benzene
CID 46314542

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-(trifluoromethyl)benzenethiol?
The IUPAC name of 2,4-difluoro-3-(trifluoromethyl)benzenethiol (CID 56604720) is 2,4-difluoro-3-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 2,4-difluoro-3-(trifluoromethyl)benzenethiol?
The canonical SMILES for 2,4-difluoro-3-(trifluoromethyl)benzenethiol is Fc1ccc(S)c(F)c1C(F)(F)F.
What is the InChIKey of 2,4-difluoro-3-(trifluoromethyl)benzenethiol?
The InChIKey is VZPOEMGLDJHIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F5S/c8-3-1-2-4(13)6(9)5(3)7(10,11)12/h1-2,13H.
What are the key properties of 2,4-difluoro-3-(trifluoromethyl)benzenethiol?
2,4-difluoro-3-(trifluoromethyl)benzenethiol has a molecular weight of 214.16 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 56604720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).