3-(aminomethyl)-4-fluoro-5-(trifluoromethyl)aniline

C8H8F4N2 — CID 131010835

IUPAC3-(aminomethyl)-4-fluoro-5-(trifluoromethyl)aniline
SMILESNCc1cc(N)cc(C(F)(F)F)c1F
InChIInChI=1S/C8H8F4N2/c9-7-4(3-13)1-5(14)2-6(7)8(10,11)12/h1-2H,3,13-14H2
InChIKeyOSFRNPNDDBYKKB-UHFFFAOYSA-N
MW208.16 g/mol
LogP1.89
Rot. Bonds1

About 3-(aminomethyl)-4-fluoro-5-(trifluoromethyl)aniline

3-(aminomethyl)-4-fluoro-5-(trifluoromethyl)aniline (PubChem CID 131010835) has the molecular formula C8H8F4N2 and a molecular weight of 208.16 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-5-(trifluoromethyl)aniline
PubChem CID131010835
Molecular FormulaC8H8F4N2
Molecular Weight208.16 g/mol
Exact Mass208.06
IUPAC Name3-(aminomethyl)-4-fluoro-5-(trifluoromethyl)aniline
SMILESNCc1cc(N)cc(C(F)(F)F)c1F
InChIInChI=1S/C8H8F4N2/c9-7-4(3-13)1-5(14)2-6(7)8(10,11)12/h1-2H,3,13-14H2
InChIKeyOSFRNPNDDBYKKB-UHFFFAOYSA-N
XLogP1.89
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.16
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-fluoro-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(aminomethyl)-4-fluoro-5-(trifluoromethyl)aniline (CID 131010835) is 3-(aminomethyl)-4-fluoro-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-5-(trifluoromethyl)aniline is NCc1cc(N)cc(C(F)(F)F)c1F.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-5-(trifluoromethyl)aniline?
The InChIKey is OSFRNPNDDBYKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4N2/c9-7-4(3-13)1-5(14)2-6(7)8(10,11)12/h1-2H,3,13-14H2.
What are the key properties of 3-(aminomethyl)-4-fluoro-5-(trifluoromethyl)aniline?
3-(aminomethyl)-4-fluoro-5-(trifluoromethyl)aniline has a molecular weight of 208.16 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-fluoro-5-(trifluoromethyl)aniline is sourced from PubChem (CID 131010835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).