N-cyclohexyl-3-(6-fluorocyclohepta-1,3,6-trien-1-yl)-1-methyl-3a,4-dihydroazulen-6-amine

C24H28FN — CID 143419199

IUPACN-cyclohexyl-3-(6-fluorocyclohepta-1,3,6-trien-1-yl)-1-methyl-3a,4-dihydroazulen-6-amine
SMILESCC1=C2C=CC(NC3CCCCC3)=CCC2C(C2=CC=CCC(F)=C2)=C1
InChIInChI=1S/C24H28FN/c1-17-15-24(18-7-5-6-8-19(25)16-18)23-14-12-21(11-13-22(17)23)26-20-9-3-2-4-10-20/h5-7,11-13,15-16,20,23,26H,2-4,8-10,14H2,1H3
InChIKeySQLZAIFZETWGLS-UHFFFAOYSA-N
MW349.49 g/mol
LogP6.36
Rot. Bonds3

About N-cyclohexyl-3-(6-fluorocyclohepta-1,3,6-trien-1-yl)-1-methyl-3a,4-dihydroazulen-6-amine

N-cyclohexyl-3-(6-fluorocyclohepta-1,3,6-trien-1-yl)-1-methyl-3a,4-dihydroazulen-6-amine (PubChem CID 143419199) has the molecular formula C24H28FN and a molecular weight of 349.49 g/mol. Its IUPAC name is N-cyclohexyl-3-(6-fluorocyclohepta-1,3,6-trien-1-yl)-1-methyl-3a,4-dihydroazulen-6-amine.

Molecular Properties

Compound NameN-cyclohexyl-3-(6-fluorocyclohepta-1,3,6-trien-1-yl)-1-methyl-3a,4-dihydroazulen-6-amine
PubChem CID143419199
Molecular FormulaC24H28FN
Molecular Weight349.49 g/mol
Exact Mass349.22
IUPAC NameN-cyclohexyl-3-(6-fluorocyclohepta-1,3,6-trien-1-yl)-1-methyl-3a,4-dihydroazulen-6-amine
SMILESCC1=C2C=CC(NC3CCCCC3)=CCC2C(C2=CC=CCC(F)=C2)=C1
InChIInChI=1S/C24H28FN/c1-17-15-24(18-7-5-6-8-19(25)16-18)23-14-12-21(11-13-22(17)23)26-20-9-3-2-4-10-20/h5-7,11-13,15-16,20,23,26H,2-4,8-10,14H2,1H3
InChIKeySQLZAIFZETWGLS-UHFFFAOYSA-N
XLogP6.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.49
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-(6-fluorocyclohepta-1,3,6-trien-1-yl)-1-methyl-3a,4-dihydroazulen-6-amine?
The IUPAC name of N-cyclohexyl-3-(6-fluorocyclohepta-1,3,6-trien-1-yl)-1-methyl-3a,4-dihydroazulen-6-amine (CID 143419199) is N-cyclohexyl-3-(6-fluorocyclohepta-1,3,6-trien-1-yl)-1-methyl-3a,4-dihydroazulen-6-amine.
What is the SMILES notation for N-cyclohexyl-3-(6-fluorocyclohepta-1,3,6-trien-1-yl)-1-methyl-3a,4-dihydroazulen-6-amine?
The canonical SMILES for N-cyclohexyl-3-(6-fluorocyclohepta-1,3,6-trien-1-yl)-1-methyl-3a,4-dihydroazulen-6-amine is CC1=C2C=CC(NC3CCCCC3)=CCC2C(C2=CC=CCC(F)=C2)=C1.
What is the InChIKey of N-cyclohexyl-3-(6-fluorocyclohepta-1,3,6-trien-1-yl)-1-methyl-3a,4-dihydroazulen-6-amine?
The InChIKey is SQLZAIFZETWGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN/c1-17-15-24(18-7-5-6-8-19(25)16-18)23-14-12-21(11-13-22(17)23)26-20-9-3-2-4-10-20/h5-7,11-13,15-16,20,23,26H,2-4,8-10,14H2,1H3.
What are the key properties of N-cyclohexyl-3-(6-fluorocyclohepta-1,3,6-trien-1-yl)-1-methyl-3a,4-dihydroazulen-6-amine?
N-cyclohexyl-3-(6-fluorocyclohepta-1,3,6-trien-1-yl)-1-methyl-3a,4-dihydroazulen-6-amine has a molecular weight of 349.49 g/mol, XLogP of 6.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(6-fluorocyclohepta-1,3,6-trien-1-yl)-1-methyl-3a,4-dihydroazulen-6-amine is sourced from PubChem (CID 143419199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).