2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium

C21H20ClF2N2S+ — CID 21178761

IUPAC2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILESFC(F)Sc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2CCCCC3)cc1
InChIInChI=1S/C21H20ClF2N2S/c22-16-7-5-15(6-8-16)19-14-25-13-3-1-2-4-20(25)26(19)17-9-11-18(12-10-17)27-21(23)24/h5-12,14,21H,1-4,13H2/q+1
InChIKeyWSUFSNDXKGBPIE-UHFFFAOYSA-N
MW405.92 g/mol
LogP6.13
Rot. Bonds4

About 2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium

2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium (PubChem CID 21178761) has the molecular formula C21H20ClF2N2S+ and a molecular weight of 405.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
PubChem CID21178761
Molecular FormulaC21H20ClF2N2S+
Molecular Weight405.92 g/mol
Exact Mass405.10
IUPAC Name2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILESFC(F)Sc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2CCCCC3)cc1
InChIInChI=1S/C21H20ClF2N2S/c22-16-7-5-15(6-8-16)19-14-25-13-3-1-2-4-20(25)26(19)17-9-11-18(12-10-17)27-21(23)24/h5-12,14,21H,1-4,13H2/q+1
InChIKeyWSUFSNDXKGBPIE-UHFFFAOYSA-N
XLogP6.13
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.92
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium (CID 21178761) is 2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium is FC(F)Sc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2CCCCC3)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The InChIKey is WSUFSNDXKGBPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N2S/c22-16-7-5-15(6-8-16)19-14-25-13-3-1-2-4-20(25)26(19)17-9-11-18(12-10-17)27-21(23)24/h5-12,14,21H,1-4,13H2/q+1.
What are the key properties of 2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium has a molecular weight of 405.92 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium is sourced from PubChem (CID 21178761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).