N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline

C15H14FNO2 — CID 43194656

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
SMILESCC(Nc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H14FNO2/c1-10(17-13-5-3-12(16)4-6-13)11-2-7-14-15(8-11)19-9-18-14/h2-8,10,17H,9H2,1H3
InChIKeyDGEOPXHAYQPPCH-UHFFFAOYSA-N
MW259.28 g/mol
LogP3.73
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline (PubChem CID 43194656) has the molecular formula C15H14FNO2 and a molecular weight of 259.28 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
PubChem CID43194656
Molecular FormulaC15H14FNO2
Molecular Weight259.28 g/mol
Exact Mass259.10
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
SMILESCC(Nc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H14FNO2/c1-10(17-13-5-3-12(16)4-6-13)11-2-7-14-15(8-11)19-9-18-14/h2-8,10,17H,9H2,1H3
InChIKeyDGEOPXHAYQPPCH-UHFFFAOYSA-N
XLogP3.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline
CID 43192277
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-fluoroaniline
CID 43194239
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-fluoro-2-methylaniline
CID 43195454
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine
CID 99776834
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-4-methylaniline
CID 63464566
2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid
CID 60992329
N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine
CID 66350380
N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine
CID 43196975
N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43766228

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline (CID 43194656) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline is CC(Nc1ccc(F)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline?
The InChIKey is DGEOPXHAYQPPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2/c1-10(17-13-5-3-12(16)4-6-13)11-2-7-14-15(8-11)19-9-18-14/h2-8,10,17H,9H2,1H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline has a molecular weight of 259.28 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline is sourced from PubChem (CID 43194656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).