7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane

C21H28ClF2NS — CID 168907492

IUPAC7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane
SMILESFC1(F)CCC(c2ccc(CCCN3CCC4(CSC4)C3)cc2Cl)CC1
InChIInChI=1S/C21H28ClF2NS/c22-19-12-16(2-1-10-25-11-9-20(13-25)14-26-15-20)3-4-18(19)17-5-7-21(23,24)8-6-17/h3-4,12,17H,1-2,5-11,13-15H2
InChIKeyGNFXVGCKCJKOTK-UHFFFAOYSA-N
MW399.98 g/mol
LogP6.00
Rot. Bonds5

About 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane

7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane (PubChem CID 168907492) has the molecular formula C21H28ClF2NS and a molecular weight of 399.98 g/mol. Its IUPAC name is 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane.

Molecular Properties

Compound Name7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane
PubChem CID168907492
Molecular FormulaC21H28ClF2NS
Molecular Weight399.98 g/mol
Exact Mass399.16
IUPAC Name7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane
SMILESFC1(F)CCC(c2ccc(CCCN3CCC4(CSC4)C3)cc2Cl)CC1
InChIInChI=1S/C21H28ClF2NS/c22-19-12-16(2-1-10-25-11-9-20(13-25)14-26-15-20)3-4-18(19)17-5-7-21(23,24)8-6-17/h3-4,12,17H,1-2,5-11,13-15H2
InChIKeyGNFXVGCKCJKOTK-UHFFFAOYSA-N
XLogP6.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.98
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane?
The IUPAC name of 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane (CID 168907492) is 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane.
What is the SMILES notation for 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane?
The canonical SMILES for 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane is FC1(F)CCC(c2ccc(CCCN3CCC4(CSC4)C3)cc2Cl)CC1.
What is the InChIKey of 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane?
The InChIKey is GNFXVGCKCJKOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClF2NS/c22-19-12-16(2-1-10-25-11-9-20(13-25)14-26-15-20)3-4-18(19)17-5-7-21(23,24)8-6-17/h3-4,12,17H,1-2,5-11,13-15H2.
What are the key properties of 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane?
7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane has a molecular weight of 399.98 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane is sourced from PubChem (CID 168907492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).