3-(aminomethyl)-2-fluoro-6-(trifluoromethoxy)aniline

C8H8F4N2O — CID 134624109

IUPAC3-(aminomethyl)-2-fluoro-6-(trifluoromethoxy)aniline
SMILESNCc1ccc(OC(F)(F)F)c(N)c1F
InChIInChI=1S/C8H8F4N2O/c9-6-4(3-13)1-2-5(7(6)14)15-8(10,11)12/h1-2H,3,13-14H2
InChIKeyYVLSJEQJUQACIN-UHFFFAOYSA-N
MW224.16 g/mol
LogP1.77
Rot. Bonds2

About 3-(aminomethyl)-2-fluoro-6-(trifluoromethoxy)aniline

3-(aminomethyl)-2-fluoro-6-(trifluoromethoxy)aniline (PubChem CID 134624109) has the molecular formula C8H8F4N2O and a molecular weight of 224.16 g/mol. Its IUPAC name is 3-(aminomethyl)-2-fluoro-6-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-(aminomethyl)-2-fluoro-6-(trifluoromethoxy)aniline
PubChem CID134624109
Molecular FormulaC8H8F4N2O
Molecular Weight224.16 g/mol
Exact Mass224.06
IUPAC Name3-(aminomethyl)-2-fluoro-6-(trifluoromethoxy)aniline
SMILESNCc1ccc(OC(F)(F)F)c(N)c1F
InChIInChI=1S/C8H8F4N2O/c9-6-4(3-13)1-2-5(7(6)14)15-8(10,11)12/h1-2H,3,13-14H2
InChIKeyYVLSJEQJUQACIN-UHFFFAOYSA-N
XLogP1.77
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.16
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-(trifluoromethoxy)aniline
CID 25210503
5-(aminomethyl)-4-fluoro-2-(trifluoromethoxy)pyridin-3-amine
CID 133086175
[4-fluoro-5-(trifluoromethoxy)-3-pyridinyl]methanamine
CID 130092090
2-bromo-3-fluoro-6-(trifluoromethoxy)aniline
CID 118995381
2-(aminomethyl)-6-chloro-3-(trifluoromethoxy)aniline
CID 119001366
2-(aminomethyl)-4-bromo-6-(trifluoromethoxy)aniline
CID 131397948
4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile
CID 46912351
3-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)aniline
CID 131369969
[5-(3-fluoro-2-methylphenyl)-2-(trifluoromethoxy)phenyl]methanamine
CID 172649966
[2-(trifluoromethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]methanamine
CID 172649997
[2-methyl-6-(trifluoromethoxy)-3-pyridinyl]methanamine
CID 130093233
[2-bromo-6-(trifluoromethoxy)-3-pyridinyl]methanamine
CID 130089420

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-fluoro-6-(trifluoromethoxy)aniline?
The IUPAC name of 3-(aminomethyl)-2-fluoro-6-(trifluoromethoxy)aniline (CID 134624109) is 3-(aminomethyl)-2-fluoro-6-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-(aminomethyl)-2-fluoro-6-(trifluoromethoxy)aniline?
The canonical SMILES for 3-(aminomethyl)-2-fluoro-6-(trifluoromethoxy)aniline is NCc1ccc(OC(F)(F)F)c(N)c1F.
What is the InChIKey of 3-(aminomethyl)-2-fluoro-6-(trifluoromethoxy)aniline?
The InChIKey is YVLSJEQJUQACIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4N2O/c9-6-4(3-13)1-2-5(7(6)14)15-8(10,11)12/h1-2H,3,13-14H2.
What are the key properties of 3-(aminomethyl)-2-fluoro-6-(trifluoromethoxy)aniline?
3-(aminomethyl)-2-fluoro-6-(trifluoromethoxy)aniline has a molecular weight of 224.16 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-fluoro-6-(trifluoromethoxy)aniline is sourced from PubChem (CID 134624109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).