6-fluoro-N-(2,4,4-trimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine

C18H26FNS — CID 81303510

IUPAC6-fluoro-N-(2,4,4-trimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC1CC(C)(C)CCC1NC1CCSc2ccc(F)cc21
InChIInChI=1S/C18H26FNS/c1-12-11-18(2,3)8-6-15(12)20-16-7-9-21-17-5-4-13(19)10-14(16)17/h4-5,10,12,15-16,20H,6-9,11H2,1-3H3
InChIKeyCCOUCPBKEDVWIJ-UHFFFAOYSA-N
MW307.48 g/mol
LogP5.17
Rot. Bonds2

About 6-fluoro-N-(2,4,4-trimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine

6-fluoro-N-(2,4,4-trimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 81303510) has the molecular formula C18H26FNS and a molecular weight of 307.48 g/mol. Its IUPAC name is 6-fluoro-N-(2,4,4-trimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-N-(2,4,4-trimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID81303510
Molecular FormulaC18H26FNS
Molecular Weight307.48 g/mol
Exact Mass307.18
IUPAC Name6-fluoro-N-(2,4,4-trimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC1CC(C)(C)CCC1NC1CCSc2ccc(F)cc21
InChIInChI=1S/C18H26FNS/c1-12-11-18(2,3)8-6-15(12)20-16-7-9-21-17-5-4-13(19)10-14(16)17/h4-5,10,12,15-16,20H,6-9,11H2,1-3H3
InChIKeyCCOUCPBKEDVWIJ-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(2,4,4-trimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-N-(2,4,4-trimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 81303510) is 6-fluoro-N-(2,4,4-trimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-N-(2,4,4-trimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-N-(2,4,4-trimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine is CC1CC(C)(C)CCC1NC1CCSc2ccc(F)cc21.
What is the InChIKey of 6-fluoro-N-(2,4,4-trimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is CCOUCPBKEDVWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNS/c1-12-11-18(2,3)8-6-15(12)20-16-7-9-21-17-5-4-13(19)10-14(16)17/h4-5,10,12,15-16,20H,6-9,11H2,1-3H3.
What are the key properties of 6-fluoro-N-(2,4,4-trimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-N-(2,4,4-trimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 307.48 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(2,4,4-trimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 81303510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).