9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol

C15H10F4OS — CID 12699936

IUPAC9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
SMILESOC1Cc2ccc(F)cc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C15H10F4OS/c16-10-3-1-8-5-12(20)11-6-9(15(17,18)19)2-4-13(11)21-14(8)7-10/h1-4,6-7,12,20H,5H2
InChIKeyAKAVRSNCBRCCGL-UHFFFAOYSA-N
MW314.30 g/mol
LogP4.59
Rot. Bonds

About 9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol

9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol (PubChem CID 12699936) has the molecular formula C15H10F4OS and a molecular weight of 314.30 g/mol. Its IUPAC name is 9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol.

Molecular Properties

Compound Name9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
PubChem CID12699936
Molecular FormulaC15H10F4OS
Molecular Weight314.30 g/mol
Exact Mass314.04
IUPAC Name9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
SMILESOC1Cc2ccc(F)cc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C15H10F4OS/c16-10-3-1-8-5-12(20)11-6-9(15(17,18)19)2-4-13(11)21-14(8)7-10/h1-4,6-7,12,20H,5H2
InChIKeyAKAVRSNCBRCCGL-UHFFFAOYSA-N
XLogP4.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The IUPAC name of 9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol (CID 12699936) is 9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol.
What is the SMILES notation for 9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The canonical SMILES for 9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol is OC1Cc2ccc(F)cc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The InChIKey is AKAVRSNCBRCCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4OS/c16-10-3-1-8-5-12(20)11-6-9(15(17,18)19)2-4-13(11)21-14(8)7-10/h1-4,6-7,12,20H,5H2.
What are the key properties of 9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol has a molecular weight of 314.30 g/mol, XLogP of 4.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol is sourced from PubChem (CID 12699936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).