1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine

C15H15FN2 — CID 66396180

IUPAC1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine
SMILESNc1cc(F)ccc1NCC1Cc2ccccc21
InChIInChI=1S/C15H15FN2/c16-12-5-6-15(14(17)8-12)18-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,18H,7,9,17H2
InChIKeyVYXOHMBIRMLCPG-UHFFFAOYSA-N
MW242.30 g/mol
LogP3.16
Rot. Bonds3

About 1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine

1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine (PubChem CID 66396180) has the molecular formula C15H15FN2 and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine
PubChem CID66396180
Molecular FormulaC15H15FN2
Molecular Weight242.30 g/mol
Exact Mass242.12
IUPAC Name1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine
SMILESNc1cc(F)ccc1NCC1Cc2ccccc21
InChIInChI=1S/C15H15FN2/c16-12-5-6-15(14(17)8-12)18-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,18H,7,9,17H2
InChIKeyVYXOHMBIRMLCPG-UHFFFAOYSA-N
XLogP3.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine (CID 66396180) is 1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine is Nc1cc(F)ccc1NCC1Cc2ccccc21.
What is the InChIKey of 1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine?
The InChIKey is VYXOHMBIRMLCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2/c16-12-5-6-15(14(17)8-12)18-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,18H,7,9,17H2.
What are the key properties of 1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine?
1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine has a molecular weight of 242.30 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine is sourced from PubChem (CID 66396180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).