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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Related Compounds

4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane
CID 145352129
4-amino-2-fluorobenzonitrile;dihydrofluoride
CID 146317579
2-fluoro-6-[5-(4-hydroxyphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]phenol
CID 156716310
5-[4-[2-[(4-fluoro-2-methylbutan-2-yl)oxymethyl]pentyl]phenyl]-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine
CID 145352127
6-(2,3-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane;3-methylhexane
CID 145352324
1-fluorobutane;6-(1-methylbenzimidazol-5-yl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;methylcyclopentane
CID 145352146
6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
CID 156716327
5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane
CID 145352120
6-(2-fluoro-4-methylphenyl)-5-[2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
CID 142351276
1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone
CID 170293356
2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22045054
4-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide
CID 22746882

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).