N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline

C14H9BrF3NO2 — CID 62809320

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline
SMILESFc1cc(NCc2cc3c(cc2Br)OCO3)cc(F)c1F
InChIInChI=1S/C14H9BrF3NO2/c15-9-4-13-12(20-6-21-13)1-7(9)5-19-8-2-10(16)14(18)11(17)3-8/h1-4,19H,5-6H2
InChIKeyNBKIJMNYNIWOKA-UHFFFAOYSA-N
MW360.13 g/mol
LogP4.21
Rot. Bonds3

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline (PubChem CID 62809320) has the molecular formula C14H9BrF3NO2 and a molecular weight of 360.13 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline
PubChem CID62809320
Molecular FormulaC14H9BrF3NO2
Molecular Weight360.13 g/mol
Exact Mass358.98
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline
SMILESFc1cc(NCc2cc3c(cc2Br)OCO3)cc(F)c1F
InChIInChI=1S/C14H9BrF3NO2/c15-9-4-13-12(20-6-21-13)1-7(9)5-19-8-2-10(16)14(18)11(17)3-8/h1-4,19H,5-6H2
InChIKeyNBKIJMNYNIWOKA-UHFFFAOYSA-N
XLogP4.21
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.13
LogP ≤ 54.21
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-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline
CID 79054369
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526
4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline
CID 65469458
5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile
CID 62317150
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline
CID 43393710
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
CID 115405665
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287
3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline
CID 82860190
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine
CID 43534717
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 43393583
5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol
CID 107700357
1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 115279443

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline (CID 62809320) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline is Fc1cc(NCc2cc3c(cc2Br)OCO3)cc(F)c1F.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline?
The InChIKey is NBKIJMNYNIWOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3NO2/c15-9-4-13-12(20-6-21-13)1-7(9)5-19-8-2-10(16)14(18)11(17)3-8/h1-4,19H,5-6H2.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline has a molecular weight of 360.13 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline is sourced from PubChem (CID 62809320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).