2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine

C20H20F5NOS — CID 45192302

IUPAC2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCOc1ccc2c(c1)SC(c1ccc(F)c(F)c1)CCN2CCCC(F)(F)F
InChIInChI=1S/C20H20F5NOS/c1-27-14-4-6-17-19(12-14)28-18(13-3-5-15(21)16(22)11-13)7-10-26(17)9-2-8-20(23,24)25/h3-6,11-12,18H,2,7-10H2,1H3
InChIKeyRZXANPFPQLHKLK-UHFFFAOYSA-N
MW417.44 g/mol
LogP6.36
Rot. Bonds5

About 2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine

2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 45192302) has the molecular formula C20H20F5NOS and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID45192302
Molecular FormulaC20H20F5NOS
Molecular Weight417.44 g/mol
Exact Mass417.12
IUPAC Name2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCOc1ccc2c(c1)SC(c1ccc(F)c(F)c1)CCN2CCCC(F)(F)F
InChIInChI=1S/C20H20F5NOS/c1-27-14-4-6-17-19(12-14)28-18(13-3-5-15(21)16(22)11-13)7-10-26(17)9-2-8-20(23,24)25/h3-6,11-12,18H,2,7-10H2,1H3
InChIKeyRZXANPFPQLHKLK-UHFFFAOYSA-N
XLogP6.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of 2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine (CID 45192302) is 2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for 2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for 2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine is COc1ccc2c(c1)SC(c1ccc(F)c(F)c1)CCN2CCCC(F)(F)F.
What is the InChIKey of 2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is RZXANPFPQLHKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5NOS/c1-27-14-4-6-17-19(12-14)28-18(13-3-5-15(21)16(22)11-13)7-10-26(17)9-2-8-20(23,24)25/h3-6,11-12,18H,2,7-10H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine?
2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 417.44 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 45192302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).