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

C14H10F3NO2 — CID 62814652

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
SMILESFc1cc(F)c(NCc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C14H10F3NO2/c15-9-4-11(17)12(5-10(9)16)18-6-8-1-2-13-14(3-8)20-7-19-13/h1-5,18H,6-7H2
InChIKeyZAILPOXVERUAKD-UHFFFAOYSA-N
MW281.23 g/mol
LogP3.44
Rot. Bonds3

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

N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline (PubChem CID 62814652) has the molecular formula C14H10F3NO2 and a molecular weight of 281.23 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
PubChem CID62814652
Molecular FormulaC14H10F3NO2
Molecular Weight281.23 g/mol
Exact Mass281.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
SMILESFc1cc(F)c(NCc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C14H10F3NO2/c15-9-4-11(17)12(5-10(9)16)18-6-8-1-2-13-14(3-8)20-7-19-13/h1-5,18H,6-7H2
InChIKeyZAILPOXVERUAKD-UHFFFAOYSA-N
XLogP3.44
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline
CID 103584645
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline
CID 43555202
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,5-difluoroaniline
CID 28614019
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline
CID 43555257
2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine
CID 62906485
4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol
CID 106953607
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 81144730
N-[(3,4-dichlorophenyl)methyl]-2,4,5-trifluoroaniline
CID 63476489
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-difluoroanilino)acetamide
CID 108998869
1-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]methanamine
CID 9115190
N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline
CID 62815003

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline (CID 62814652) is N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline is Fc1cc(F)c(NCc2ccc3c(c2)OCO3)cc1F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline?
The InChIKey is ZAILPOXVERUAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2/c15-9-4-11(17)12(5-10(9)16)18-6-8-1-2-13-14(3-8)20-7-19-13/h1-5,18H,6-7H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline?
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline has a molecular weight of 281.23 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline is sourced from PubChem (CID 62814652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).