4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline

C15H12FNO2 — CID 153491155

IUPAC4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline
SMILESNc1ccc(C=Cc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C15H12FNO2/c16-12-7-10(3-5-13(12)17)1-2-11-4-6-14-15(8-11)19-9-18-14/h1-8H,9,17H2
InChIKeyWSBXQIBOWWTMEU-UHFFFAOYSA-N
MW257.26 g/mol
LogP3.31
Rot. Bonds2

About 4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline

4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline (PubChem CID 153491155) has the molecular formula C15H12FNO2 and a molecular weight of 257.26 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline
PubChem CID153491155
Molecular FormulaC15H12FNO2
Molecular Weight257.26 g/mol
Exact Mass257.09
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline
SMILESNc1ccc(C=Cc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C15H12FNO2/c16-12-7-10(3-5-13(12)17)1-2-11-4-6-14-15(8-11)19-9-18-14/h1-8H,9,17H2
InChIKeyWSBXQIBOWWTMEU-UHFFFAOYSA-N
XLogP3.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]cyclohexa-1,3-dien-1-amine;ethane
CID 145343117
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 154605356
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-fluoro-6-methylphenol
CID 164970428
(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
3-(4-amino-3-fluorophenyl)prop-2-en-1-ol
CID 169453039
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
5-(3-phenylprop-1-enyl)-1,3-benzodioxole
CID 154074400

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline (CID 153491155) is 4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline is Nc1ccc(C=Cc2ccc3c(c2)OCO3)cc1F.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline?
The InChIKey is WSBXQIBOWWTMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2/c16-12-7-10(3-5-13(12)17)1-2-11-4-6-14-15(8-11)19-9-18-14/h1-8H,9,17H2.
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline?
4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline has a molecular weight of 257.26 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline is sourced from PubChem (CID 153491155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).