7-chloro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine

C15H10ClF3S — CID 12687120

IUPAC7-chloro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine
SMILESFC(F)(F)c1ccc2c(c1)CCc1c(Cl)cccc1S2
InChIInChI=1S/C15H10ClF3S/c16-12-2-1-3-14-11(12)6-4-9-8-10(15(17,18)19)5-7-13(9)20-14/h1-3,5,7-8H,4,6H2
InChIKeyYIQKLVQCCDCMGO-UHFFFAOYSA-N
MW314.76 g/mol
LogP5.61
Rot. Bonds

About 7-chloro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine

7-chloro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 12687120) has the molecular formula C15H10ClF3S and a molecular weight of 314.76 g/mol. Its IUPAC name is 7-chloro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name7-chloro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID12687120
Molecular FormulaC15H10ClF3S
Molecular Weight314.76 g/mol
Exact Mass314.01
IUPAC Name7-chloro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine
SMILESFC(F)(F)c1ccc2c(c1)CCc1c(Cl)cccc1S2
InChIInChI=1S/C15H10ClF3S/c16-12-2-1-3-14-11(12)6-4-9-8-10(15(17,18)19)5-7-13(9)20-14/h1-3,5,7-8H,4,6H2
InChIKeyYIQKLVQCCDCMGO-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.76
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of 7-chloro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine (CID 12687120) is 7-chloro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for 7-chloro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for 7-chloro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine is FC(F)(F)c1ccc2c(c1)CCc1c(Cl)cccc1S2.
What is the InChIKey of 7-chloro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is YIQKLVQCCDCMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3S/c16-12-2-1-3-14-11(12)6-4-9-8-10(15(17,18)19)5-7-13(9)20-14/h1-3,5,7-8H,4,6H2.
What are the key properties of 7-chloro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine?
7-chloro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine has a molecular weight of 314.76 g/mol, XLogP of 5.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 12687120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).