6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]

C14H16F3NS — CID 115099544

IUPAC6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]
SMILESFC(F)(F)c1cccc2c1NCC1(CCCC1)CS2
InChIInChI=1S/C14H16F3NS/c15-14(16,17)10-4-3-5-11-12(10)18-8-13(9-19-11)6-1-2-7-13/h3-5,18H,1-2,6-9H2
InChIKeyFUVQMCAXCNBXQJ-UHFFFAOYSA-N
MW287.35 g/mol
LogP4.78
Rot. Bonds

About 6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]

6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane] (PubChem CID 115099544) has the molecular formula C14H16F3NS and a molecular weight of 287.35 g/mol. Its IUPAC name is 6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane].

Molecular Properties

Compound Name6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]
PubChem CID115099544
Molecular FormulaC14H16F3NS
Molecular Weight287.35 g/mol
Exact Mass287.10
IUPAC Name6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]
SMILESFC(F)(F)c1cccc2c1NCC1(CCCC1)CS2
InChIInChI=1S/C14H16F3NS/c15-14(16,17)10-4-3-5-11-12(10)18-8-13(9-19-11)6-1-2-7-13/h3-5,18H,1-2,6-9H2
InChIKeyFUVQMCAXCNBXQJ-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]?
The IUPAC name of 6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane] (CID 115099544) is 6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane].
What is the SMILES notation for 6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]?
The canonical SMILES for 6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane] is FC(F)(F)c1cccc2c1NCC1(CCCC1)CS2.
What is the InChIKey of 6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]?
The InChIKey is FUVQMCAXCNBXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NS/c15-14(16,17)10-4-3-5-11-12(10)18-8-13(9-19-11)6-1-2-7-13/h3-5,18H,1-2,6-9H2.
What are the key properties of 6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]?
6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane] has a molecular weight of 287.35 g/mol, XLogP of 4.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane] is sourced from PubChem (CID 115099544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).