4-(difluoromethyl)-2-methylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

C14H16F2N2S — CID 57336401

IUPAC4-(difluoromethyl)-2-methylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESCSc1nc2c(c(C(F)F)c1C#N)CCCCCC2
InChIInChI=1S/C14H16F2N2S/c1-19-14-10(8-17)12(13(15)16)9-6-4-2-3-5-7-11(9)18-14/h13H,2-7H2,1H3
InChIKeyNLLFVRCKABUHRT-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.27
Rot. Bonds2

About 4-(difluoromethyl)-2-methylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

4-(difluoromethyl)-2-methylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (PubChem CID 57336401) has the molecular formula C14H16F2N2S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-methylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(difluoromethyl)-2-methylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
PubChem CID57336401
Molecular FormulaC14H16F2N2S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name4-(difluoromethyl)-2-methylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESCSc1nc2c(c(C(F)F)c1C#N)CCCCCC2
InChIInChI=1S/C14H16F2N2S/c1-19-14-10(8-17)12(13(15)16)9-6-4-2-3-5-7-11(9)18-14/h13H,2-7H2,1H3
InChIKeyNLLFVRCKABUHRT-UHFFFAOYSA-N
XLogP4.27
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-methylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The IUPAC name of 4-(difluoromethyl)-2-methylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (CID 57336401) is 4-(difluoromethyl)-2-methylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(difluoromethyl)-2-methylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(difluoromethyl)-2-methylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is CSc1nc2c(c(C(F)F)c1C#N)CCCCCC2.
What is the InChIKey of 4-(difluoromethyl)-2-methylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The InChIKey is NLLFVRCKABUHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2S/c1-19-14-10(8-17)12(13(15)16)9-6-4-2-3-5-7-11(9)18-14/h13H,2-7H2,1H3.
What are the key properties of 4-(difluoromethyl)-2-methylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
4-(difluoromethyl)-2-methylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile has a molecular weight of 282.36 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-methylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 57336401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).