3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol

C7H3BrF4S — CID 171008441

IUPAC3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol
SMILESFc1ccc(Br)c(C(F)(F)F)c1S
InChIInChI=1S/C7H3BrF4S/c8-3-1-2-4(9)6(13)5(3)7(10,11)12/h1-2,13H
InChIKeyZRAUMQWMABNLIE-UHFFFAOYSA-N
MW275.06 g/mol
LogP3.90
Rot. Bonds

About 3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol

3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol (PubChem CID 171008441) has the molecular formula C7H3BrF4S and a molecular weight of 275.06 g/mol. Its IUPAC name is 3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol
PubChem CID171008441
Molecular FormulaC7H3BrF4S
Molecular Weight275.06 g/mol
Exact Mass273.91
IUPAC Name3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol
SMILESFc1ccc(Br)c(C(F)(F)F)c1S
InChIInChI=1S/C7H3BrF4S/c8-3-1-2-4(9)6(13)5(3)7(10,11)12/h1-2,13H
InChIKeyZRAUMQWMABNLIE-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.06
LogP ≤ 53.90
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

1-bromo-4-fluoro-3-methoxy-2-(trifluoromethyl)benzene
CID 131371820
3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile
CID 131335396
1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 131371837
1-bromo-2,3,4-tris(trifluoromethyl)benzene
CID 18349903
1,3-dibromo-2-(trifluoromethyl)benzene
CID 56604724
2,4-difluoro-3-(trifluoromethyl)benzenethiol
CID 56604720
4-bromo-2-fluoro-3-(trifluoromethyl)phenol
CID 130881753
3-bromo-2,6-bis(trifluoromethyl)phenol
CID 118997062
4-bromo-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 131354783
4-bromo-2-fluoro-3-(trifluoromethyl)pyridine
CID 56604237
4-bromo-2-fluoro-3-(trifluoromethyl)benzoic acid
CID 19358335
6-bromo-3-fluoro-2-methoxybenzenethiol
CID 171005789

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol?
The IUPAC name of 3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol (CID 171008441) is 3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol?
The canonical SMILES for 3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol is Fc1ccc(Br)c(C(F)(F)F)c1S.
What is the InChIKey of 3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol?
The InChIKey is ZRAUMQWMABNLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF4S/c8-3-1-2-4(9)6(13)5(3)7(10,11)12/h1-2,13H.
What are the key properties of 3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol?
3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol has a molecular weight of 275.06 g/mol, XLogP of 3.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 171008441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).