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

C15H15FN2 — CID 66396181

IUPAC3-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzene-1,3-diamine
SMILESNc1cc(F)cc(NCC2Cc3ccccc32)c1
InChIInChI=1S/C15H15FN2/c16-12-6-13(17)8-14(7-12)18-9-11-5-10-3-1-2-4-15(10)11/h1-4,6-8,11,18H,5,9,17H2
InChIKeyIGGITEJDIXRQRS-UHFFFAOYSA-N
MW242.30 g/mol
LogP3.16
Rot. Bonds3

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

3-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzene-1,3-diamine (PubChem CID 66396181) has the molecular formula C15H15FN2 and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzene-1,3-diamine
PubChem CID66396181
Molecular FormulaC15H15FN2
Molecular Weight242.30 g/mol
Exact Mass242.12
IUPAC Name3-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzene-1,3-diamine
SMILESNc1cc(F)cc(NCC2Cc3ccccc32)c1
InChIInChI=1S/C15H15FN2/c16-12-6-13(17)8-14(7-12)18-9-11-5-10-3-1-2-4-15(10)11/h1-4,6-8,11,18H,5,9,17H2
InChIKeyIGGITEJDIXRQRS-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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Related Compounds

1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine
CID 66396180
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline
CID 66419291
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzenesulfonamide
CID 61113853
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline
CID 66417729
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
CID 66419876
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide
CID 66408888
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline
CID 102853360
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-fluoro-5-(trifluoromethyl)aniline
CID 66416970
4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)quinazoline-2,4-diamine
CID 80776084
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline
CID 60816642
5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-thiadiazole-3,5-diamine
CID 66278553
2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-methylpyridine-2,4-diamine
CID 83266351

Frequently Asked Questions

What is the IUPAC name of 3-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzene-1,3-diamine?
The IUPAC name of 3-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzene-1,3-diamine (CID 66396181) is 3-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzene-1,3-diamine?
The canonical SMILES for 3-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzene-1,3-diamine is Nc1cc(F)cc(NCC2Cc3ccccc32)c1.
What is the InChIKey of 3-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzene-1,3-diamine?
The InChIKey is IGGITEJDIXRQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2/c16-12-6-13(17)8-14(7-12)18-9-11-5-10-3-1-2-4-15(10)11/h1-4,6-8,11,18H,5,9,17H2.
What are the key properties of 3-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzene-1,3-diamine?
3-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzene-1,3-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 3-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzene-1,3-diamine is sourced from PubChem (CID 66396181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).