7-fluoro-6-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione

C8H3F4NOS — CID 150480269

IUPAC7-fluoro-6-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione
SMILESFc1c(C(F)(F)F)ccc2[nH]c(=S)oc12
InChIInChI=1S/C8H3F4NOS/c9-5-3(8(10,11)12)1-2-4-6(5)14-7(15)13-4/h1-2H,(H,13,15)
InChIKeyHTRFOBYOGQPXPT-UHFFFAOYSA-N
MW237.18 g/mol
LogP3.65
Rot. Bonds

About 7-fluoro-6-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione

7-fluoro-6-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione (PubChem CID 150480269) has the molecular formula C8H3F4NOS and a molecular weight of 237.18 g/mol. Its IUPAC name is 7-fluoro-6-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name7-fluoro-6-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione
PubChem CID150480269
Molecular FormulaC8H3F4NOS
Molecular Weight237.18 g/mol
Exact Mass236.99
IUPAC Name7-fluoro-6-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione
SMILESFc1c(C(F)(F)F)ccc2[nH]c(=S)oc12
InChIInChI=1S/C8H3F4NOS/c9-5-3(8(10,11)12)1-2-4-6(5)14-7(15)13-4/h1-2H,(H,13,15)
InChIKeyHTRFOBYOGQPXPT-UHFFFAOYSA-N
XLogP3.65
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butyl-3H-1,3-benzoxazole-2-thione
CID 22272594
6,7-dichloro-3H-1,3-benzoxazole-2-thione
CID 82231103
3-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 90975732
2-[2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazole
CID 141198507
2-fluoro-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene
CID 166641351
1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene
CID 19690541
2,3-difluoro-4-(trifluoromethyl)aniline
CID 2735902
6-hydroxy-3H-1,3-benzoxazole-2-thione
CID 14749846
2-fluoro-1-methoxy-3-(trifluoromethyl)benzene
CID 2774768
1-(dibromomethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 175976807
N-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-amine
CID 15602783
2-(bromomethyl)-3-fluoro-1,4-bis(trifluoromethyl)benzene
CID 134623922

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 7-fluoro-6-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione (CID 150480269) is 7-fluoro-6-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 7-fluoro-6-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 7-fluoro-6-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione is Fc1c(C(F)(F)F)ccc2[nH]c(=S)oc12.
What is the InChIKey of 7-fluoro-6-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione?
The InChIKey is HTRFOBYOGQPXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4NOS/c9-5-3(8(10,11)12)1-2-4-6(5)14-7(15)13-4/h1-2H,(H,13,15).
What are the key properties of 7-fluoro-6-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione?
7-fluoro-6-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione has a molecular weight of 237.18 g/mol, XLogP of 3.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 150480269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).