N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline

C15H12F3NO2 — CID 43583395

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline
SMILESFc1ccc(NCc2cccc3c2OCCO3)c(F)c1F
InChIInChI=1S/C15H12F3NO2/c16-10-4-5-11(14(18)13(10)17)19-8-9-2-1-3-12-15(9)21-7-6-20-12/h1-5,19H,6-8H2
InChIKeyRRXVEAIEWMXRQG-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.49
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline (PubChem CID 43583395) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline
PubChem CID43583395
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline
SMILESFc1ccc(NCc2cccc3c2OCCO3)c(F)c1F
InChIInChI=1S/C15H12F3NO2/c16-10-4-5-11(14(18)13(10)17)19-8-9-2-1-3-12-15(9)21-7-6-20-12/h1-5,19H,6-8H2
InChIKeyRRXVEAIEWMXRQG-UHFFFAOYSA-N
XLogP3.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-fluoro-4-methylaniline
CID 43583784
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline
CID 43583399
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline
CID 107631640
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583790
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583856
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583494
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline
CID 107632697
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline
CID 61036848
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43583497
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile
CID 133385416
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 43583479
2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43736621

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline (CID 43583395) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline is Fc1ccc(NCc2cccc3c2OCCO3)c(F)c1F.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline?
The InChIKey is RRXVEAIEWMXRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c16-10-4-5-11(14(18)13(10)17)19-8-9-2-1-3-12-15(9)21-7-6-20-12/h1-5,19H,6-8H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline has a molecular weight of 295.26 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline is sourced from PubChem (CID 43583395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).