6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine

C25H42FNO — CID 123747353

IUPAC6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine
SMILESC=CC1C(CNC2C(OCC)=CCCC2CCCC)CCC2(F)CCCCC12
InChIInChI=1S/C25H42FNO/c1-4-7-11-19-12-10-14-23(28-6-3)24(19)27-18-20-15-17-25(26)16-9-8-13-22(25)21(20)5-2/h5,14,19-22,24,27H,2,4,6-13,15-18H2,1,3H3
InChIKeyVBZMNAPQGCSVQX-UHFFFAOYSA-N
MW391.62 g/mol
LogP6.58
Rot. Bonds9

About 6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine

6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine (PubChem CID 123747353) has the molecular formula C25H42FNO and a molecular weight of 391.62 g/mol. Its IUPAC name is 6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine.

Molecular Properties

Compound Name6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine
PubChem CID123747353
Molecular FormulaC25H42FNO
Molecular Weight391.62 g/mol
Exact Mass391.33
IUPAC Name6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine
SMILESC=CC1C(CNC2C(OCC)=CCCC2CCCC)CCC2(F)CCCCC12
InChIInChI=1S/C25H42FNO/c1-4-7-11-19-12-10-14-23(28-6-3)24(19)27-18-20-15-17-25(26)16-9-8-13-22(25)21(20)5-2/h5,14,19-22,24,27H,2,4,6-13,15-18H2,1,3H3
InChIKeyVBZMNAPQGCSVQX-UHFFFAOYSA-N
XLogP6.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.62
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine with MolForge

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Related Compounds

N-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine
CID 123593176
6-(2,5-Difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline
CID 123993869
N-[3,4-dihydro-2H-pyran-6-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine
CID 102648765
N-[3,4-dihydro-2H-pyran-6-yl-[3-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine
CID 102648859
N-[3,4-dihydro-2H-pyran-6-yl-[4-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine
CID 102648887
N-[3,4-dihydro-2H-pyran-6-yl-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine
CID 102648944
N-[3,4-dihydro-2H-pyran-6-yl-[2-(trifluoromethyl)cyclohexyl]methyl]ethanamine
CID 102649283
N-[3,4-dihydro-2H-pyran-6-yl-[3-(trifluoromethyl)cyclohexyl]methyl]ethanamine
CID 102649626
N-[3,4-dihydro-2H-pyran-6-yl-(3-methylcyclohexyl)methyl]propan-1-amine
CID 102647313
N-[3,4-dihydro-2H-pyran-6-yl-(4-methylcyclohexyl)methyl]propan-1-amine
CID 102647316
N-[3,4-dihydro-2H-pyran-6-yl-(4-ethylcyclohexyl)methyl]ethanamine
CID 102647579
N-[3,4-dihydro-2H-pyran-6-yl-(4-ethylcyclohexyl)methyl]propan-1-amine
CID 102647580

Frequently Asked Questions

What is the IUPAC name of 6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine?
The IUPAC name of 6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine (CID 123747353) is 6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine.
What is the SMILES notation for 6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine?
The canonical SMILES for 6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine is C=CC1C(CNC2C(OCC)=CCCC2CCCC)CCC2(F)CCCCC12.
What is the InChIKey of 6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine?
The InChIKey is VBZMNAPQGCSVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42FNO/c1-4-7-11-19-12-10-14-23(28-6-3)24(19)27-18-20-15-17-25(26)16-9-8-13-22(25)21(20)5-2/h5,14,19-22,24,27H,2,4,6-13,15-18H2,1,3H3.
What are the key properties of 6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine?
6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine has a molecular weight of 391.62 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine is sourced from PubChem (CID 123747353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).