5-(6-aminohexyl)-6-(4-fluoro-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol

C24H30FNO — CID 70652697

IUPAC5-(6-aminohexyl)-6-(4-fluoro-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCc1cc(C2=C(CCCCCCN)c3ccc(O)cc3CCC2)ccc1F
InChIInChI=1S/C24H30FNO/c1-17-15-19(10-13-24(17)25)21-9-6-7-18-16-20(27)11-12-22(18)23(21)8-4-2-3-5-14-26/h10-13,15-16,27H,2-9,14,26H2,1H3
InChIKeyWDXXXPHNLOMNCH-UHFFFAOYSA-N
MW367.51 g/mol
LogP6.00
Rot. Bonds7

About 5-(6-aminohexyl)-6-(4-fluoro-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol

5-(6-aminohexyl)-6-(4-fluoro-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 70652697) has the molecular formula C24H30FNO and a molecular weight of 367.51 g/mol. Its IUPAC name is 5-(6-aminohexyl)-6-(4-fluoro-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name5-(6-aminohexyl)-6-(4-fluoro-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID70652697
Molecular FormulaC24H30FNO
Molecular Weight367.51 g/mol
Exact Mass367.23
IUPAC Name5-(6-aminohexyl)-6-(4-fluoro-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCc1cc(C2=C(CCCCCCN)c3ccc(O)cc3CCC2)ccc1F
InChIInChI=1S/C24H30FNO/c1-17-15-19(10-13-24(17)25)21-9-6-7-18-16-20(27)11-12-22(18)23(21)8-4-2-3-5-14-26/h10-13,15-16,27H,2-9,14,26H2,1H3
InChIKeyWDXXXPHNLOMNCH-UHFFFAOYSA-N
XLogP6.00
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.51
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-aminohexyl)-6-(4-fluoro-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 5-(6-aminohexyl)-6-(4-fluoro-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 70652697) is 5-(6-aminohexyl)-6-(4-fluoro-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 5-(6-aminohexyl)-6-(4-fluoro-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 5-(6-aminohexyl)-6-(4-fluoro-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is Cc1cc(C2=C(CCCCCCN)c3ccc(O)cc3CCC2)ccc1F.
What is the InChIKey of 5-(6-aminohexyl)-6-(4-fluoro-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is WDXXXPHNLOMNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO/c1-17-15-19(10-13-24(17)25)21-9-6-7-18-16-20(27)11-12-22(18)23(21)8-4-2-3-5-14-26/h10-13,15-16,27H,2-9,14,26H2,1H3.
What are the key properties of 5-(6-aminohexyl)-6-(4-fluoro-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-(6-aminohexyl)-6-(4-fluoro-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 367.51 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-aminohexyl)-6-(4-fluoro-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 70652697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).