2-(aminomethyl)-6-(trifluoromethyl)benzonitrile

C9H7F3N2 — CID 86617537

IUPAC2-(aminomethyl)-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(CN)cccc1C(F)(F)F
InChIInChI=1S/C9H7F3N2/c10-9(11,12)8-3-1-2-6(4-13)7(8)5-14/h1-3H,4,13H2
InChIKeyPUEXZMTVAOQEBE-UHFFFAOYSA-N
MW200.16 g/mol
LogP2.04
Rot. Bonds1

About 2-(aminomethyl)-6-(trifluoromethyl)benzonitrile

2-(aminomethyl)-6-(trifluoromethyl)benzonitrile (PubChem CID 86617537) has the molecular formula C9H7F3N2 and a molecular weight of 200.16 g/mol. Its IUPAC name is 2-(aminomethyl)-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(aminomethyl)-6-(trifluoromethyl)benzonitrile
PubChem CID86617537
Molecular FormulaC9H7F3N2
Molecular Weight200.16 g/mol
Exact Mass200.06
IUPAC Name2-(aminomethyl)-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(CN)cccc1C(F)(F)F
InChIInChI=1S/C9H7F3N2/c10-9(11,12)8-3-1-2-6(4-13)7(8)5-14/h1-3H,4,13H2
InChIKeyPUEXZMTVAOQEBE-UHFFFAOYSA-N
XLogP2.04
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(aminomethyl)-6-(trifluoromethyl)benzonitrile (CID 86617537) is 2-(aminomethyl)-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(aminomethyl)-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(aminomethyl)-6-(trifluoromethyl)benzonitrile is N#Cc1c(CN)cccc1C(F)(F)F.
What is the InChIKey of 2-(aminomethyl)-6-(trifluoromethyl)benzonitrile?
The InChIKey is PUEXZMTVAOQEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2/c10-9(11,12)8-3-1-2-6(4-13)7(8)5-14/h1-3H,4,13H2.
What are the key properties of 2-(aminomethyl)-6-(trifluoromethyl)benzonitrile?
2-(aminomethyl)-6-(trifluoromethyl)benzonitrile has a molecular weight of 200.16 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86617537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).