9-ethyl-2-fluoro-N-[(E)-3-methylhex-4-en-3-yl]-4-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulen-5-amine

C23H32FN — CID 89245955

IUPAC9-ethyl-2-fluoro-N-[(E)-3-methylhex-4-en-3-yl]-4-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulen-5-amine
SMILESC=C(C)c1cc(F)cc2c1C(NC(C)(/C=C/C)CC)=CCCC2CC
InChIInChI=1S/C23H32FN/c1-7-13-23(6,9-3)25-21-12-10-11-17(8-2)20-15-18(24)14-19(16(4)5)22(20)21/h7,12-15,17,25H,4,8-11H2,1-3,5-6H3/b13-7+
InChIKeySJEQEUWMDATWLV-NTUHNPAUSA-N
MW341.51 g/mol
LogP6.82
Rot. Bonds6

About 9-ethyl-2-fluoro-N-[(E)-3-methylhex-4-en-3-yl]-4-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulen-5-amine

9-ethyl-2-fluoro-N-[(E)-3-methylhex-4-en-3-yl]-4-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulen-5-amine (PubChem CID 89245955) has the molecular formula C23H32FN and a molecular weight of 341.51 g/mol. Its IUPAC name is 9-ethyl-2-fluoro-N-[(E)-3-methylhex-4-en-3-yl]-4-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name9-ethyl-2-fluoro-N-[(E)-3-methylhex-4-en-3-yl]-4-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulen-5-amine
PubChem CID89245955
Molecular FormulaC23H32FN
Molecular Weight341.51 g/mol
Exact Mass341.25
IUPAC Name9-ethyl-2-fluoro-N-[(E)-3-methylhex-4-en-3-yl]-4-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulen-5-amine
SMILESC=C(C)c1cc(F)cc2c1C(NC(C)(/C=C/C)CC)=CCCC2CC
InChIInChI=1S/C23H32FN/c1-7-13-23(6,9-3)25-21-12-10-11-17(8-2)20-15-18(24)14-19(16(4)5)22(20)21/h7,12-15,17,25H,4,8-11H2,1-3,5-6H3/b13-7+
InChIKeySJEQEUWMDATWLV-NTUHNPAUSA-N
XLogP6.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.51
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-2-fluoro-N-[(E)-3-methylhex-4-en-3-yl]-4-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulen-5-amine?
The IUPAC name of 9-ethyl-2-fluoro-N-[(E)-3-methylhex-4-en-3-yl]-4-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulen-5-amine (CID 89245955) is 9-ethyl-2-fluoro-N-[(E)-3-methylhex-4-en-3-yl]-4-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulen-5-amine.
What is the SMILES notation for 9-ethyl-2-fluoro-N-[(E)-3-methylhex-4-en-3-yl]-4-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulen-5-amine?
The canonical SMILES for 9-ethyl-2-fluoro-N-[(E)-3-methylhex-4-en-3-yl]-4-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulen-5-amine is C=C(C)c1cc(F)cc2c1C(NC(C)(/C=C/C)CC)=CCCC2CC.
What is the InChIKey of 9-ethyl-2-fluoro-N-[(E)-3-methylhex-4-en-3-yl]-4-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulen-5-amine?
The InChIKey is SJEQEUWMDATWLV-NTUHNPAUSA-N. The full InChI is InChI=1S/C23H32FN/c1-7-13-23(6,9-3)25-21-12-10-11-17(8-2)20-15-18(24)14-19(16(4)5)22(20)21/h7,12-15,17,25H,4,8-11H2,1-3,5-6H3/b13-7+.
What are the key properties of 9-ethyl-2-fluoro-N-[(E)-3-methylhex-4-en-3-yl]-4-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulen-5-amine?
9-ethyl-2-fluoro-N-[(E)-3-methylhex-4-en-3-yl]-4-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulen-5-amine has a molecular weight of 341.51 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-2-fluoro-N-[(E)-3-methylhex-4-en-3-yl]-4-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulen-5-amine is sourced from PubChem (CID 89245955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).