4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorobenzonitrile

C25H21FN2 — CID 145352379

IUPAC4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorobenzonitrile
SMILESCc1ccc(C2=C(c3ccc(C#N)c(F)c3)CCCc3cc(N)ccc32)cc1
InChIInChI=1S/C25H21FN2/c1-16-5-7-17(8-6-16)25-22(19-9-10-20(15-27)24(26)14-19)4-2-3-18-13-21(28)11-12-23(18)25/h5-14H,2-4,28H2,1H3
InChIKeyIIGFNLWITDSZNR-UHFFFAOYSA-N
MW368.46 g/mol
LogP5.88
Rot. Bonds2

About 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorobenzonitrile

4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorobenzonitrile (PubChem CID 145352379) has the molecular formula C25H21FN2 and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorobenzonitrile
PubChem CID145352379
Molecular FormulaC25H21FN2
Molecular Weight368.46 g/mol
Exact Mass368.17
IUPAC Name4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorobenzonitrile
SMILESCc1ccc(C2=C(c3ccc(C#N)c(F)c3)CCCc3cc(N)ccc32)cc1
InChIInChI=1S/C25H21FN2/c1-16-5-7-17(8-6-16)25-22(19-9-10-20(15-27)24(26)14-19)4-2-3-18-13-21(28)11-12-23(18)25/h5-14H,2-4,28H2,1H3
InChIKeyIIGFNLWITDSZNR-UHFFFAOYSA-N
XLogP5.88
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.46
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorobenzonitrile (CID 145352379) is 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorobenzonitrile is Cc1ccc(C2=C(c3ccc(C#N)c(F)c3)CCCc3cc(N)ccc32)cc1.
What is the InChIKey of 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorobenzonitrile?
The InChIKey is IIGFNLWITDSZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2/c1-16-5-7-17(8-6-16)25-22(19-9-10-20(15-27)24(26)14-19)4-2-3-18-13-21(28)11-12-23(18)25/h5-14H,2-4,28H2,1H3.
What are the key properties of 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorobenzonitrile?
4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorobenzonitrile has a molecular weight of 368.46 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 145352379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).