2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile

C18H17FN2 — CID 63476587

IUPAC2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile
SMILESN#Cc1cc(NC2CCCCc3ccccc32)ccc1F
InChIInChI=1S/C18H17FN2/c19-17-10-9-15(11-14(17)12-20)21-18-8-4-2-6-13-5-1-3-7-16(13)18/h1,3,5,7,9-11,18,21H,2,4,6,8H2
InChIKeyWUWFXXOMACNCNR-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.58
Rot. Bonds2

About 2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile

2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile (PubChem CID 63476587) has the molecular formula C18H17FN2 and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile
PubChem CID63476587
Molecular FormulaC18H17FN2
Molecular Weight280.35 g/mol
Exact Mass280.14
IUPAC Name2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile
SMILESN#Cc1cc(NC2CCCCc3ccccc32)ccc1F
InChIInChI=1S/C18H17FN2/c19-17-10-9-15(11-14(17)12-20)21-18-8-4-2-6-13-5-1-3-7-16(13)18/h1,3,5,7,9-11,18,21H,2,4,6,8H2
InChIKeyWUWFXXOMACNCNR-UHFFFAOYSA-N
XLogP4.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile?
The IUPAC name of 2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile (CID 63476587) is 2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile?
The canonical SMILES for 2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile is N#Cc1cc(NC2CCCCc3ccccc32)ccc1F.
What is the InChIKey of 2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile?
The InChIKey is WUWFXXOMACNCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2/c19-17-10-9-15(11-14(17)12-20)21-18-8-4-2-6-13-5-1-3-7-16(13)18/h1,3,5,7,9-11,18,21H,2,4,6,8H2.
What are the key properties of 2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile?
2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile has a molecular weight of 280.35 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile is sourced from PubChem (CID 63476587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).