3-(aminomethyl)-5-methyl-2-(trifluoromethyl)benzonitrile

C10H9F3N2 — CID 171024571

IUPAC3-(aminomethyl)-5-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(C#N)c(C(F)(F)F)c(CN)c1
InChIInChI=1S/C10H9F3N2/c1-6-2-7(4-14)9(10(11,12)13)8(3-6)5-15/h2-3H,4,14H2,1H3
InChIKeyHMKUYICITQLDFX-UHFFFAOYSA-N
MW214.19 g/mol
LogP2.34
Rot. Bonds1

About 3-(aminomethyl)-5-methyl-2-(trifluoromethyl)benzonitrile

3-(aminomethyl)-5-methyl-2-(trifluoromethyl)benzonitrile (PubChem CID 171024571) has the molecular formula C10H9F3N2 and a molecular weight of 214.19 g/mol. Its IUPAC name is 3-(aminomethyl)-5-methyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(aminomethyl)-5-methyl-2-(trifluoromethyl)benzonitrile
PubChem CID171024571
Molecular FormulaC10H9F3N2
Molecular Weight214.19 g/mol
Exact Mass214.07
IUPAC Name3-(aminomethyl)-5-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(C#N)c(C(F)(F)F)c(CN)c1
InChIInChI=1S/C10H9F3N2/c1-6-2-7(4-14)9(10(11,12)13)8(3-6)5-15/h2-3H,4,14H2,1H3
InChIKeyHMKUYICITQLDFX-UHFFFAOYSA-N
XLogP2.34
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[5-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134653005
4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile
CID 171019220
5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile
CID 171015389
2-(aminomethyl)-4-methyl-6-(trifluoromethyl)phenol
CID 21416993
2-(aminomethyl)-6-chloro-4-methylbenzonitrile
CID 171015696
ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate
CID 134642269
ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654912
5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 166914554
3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile
CID 119020343
5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile
CID 174342145
2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile
CID 171024870
4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile
CID 131581484

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-methyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(aminomethyl)-5-methyl-2-(trifluoromethyl)benzonitrile (CID 171024571) is 3-(aminomethyl)-5-methyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(aminomethyl)-5-methyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(aminomethyl)-5-methyl-2-(trifluoromethyl)benzonitrile is Cc1cc(C#N)c(C(F)(F)F)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-5-methyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is HMKUYICITQLDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2/c1-6-2-7(4-14)9(10(11,12)13)8(3-6)5-15/h2-3H,4,14H2,1H3.
What are the key properties of 3-(aminomethyl)-5-methyl-2-(trifluoromethyl)benzonitrile?
3-(aminomethyl)-5-methyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 214.19 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-methyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171024571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).