3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile

C10H6F6N2 — CID 119020343

IUPAC3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(CN)c1C(F)(F)F
InChIInChI=1S/C10H6F6N2/c11-9(12,13)7-2-1-5(3-17)8(6(7)4-18)10(14,15)16/h1-2H,4,18H2
InChIKeyJYMCLWHKYVRVIA-UHFFFAOYSA-N
MW268.16 g/mol
LogP3.05
Rot. Bonds1

About 3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile

3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile (PubChem CID 119020343) has the molecular formula C10H6F6N2 and a molecular weight of 268.16 g/mol. Its IUPAC name is 3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile
PubChem CID119020343
Molecular FormulaC10H6F6N2
Molecular Weight268.16 g/mol
Exact Mass268.04
IUPAC Name3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(CN)c1C(F)(F)F
InChIInChI=1S/C10H6F6N2/c11-9(12,13)7-2-1-5(3-17)8(6(7)4-18)10(14,15)16/h1-2H,4,18H2
InChIKeyJYMCLWHKYVRVIA-UHFFFAOYSA-N
XLogP3.05
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile
CID 134639144
2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid
CID 119005861
2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile
CID 171024731
3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171031340
4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile
CID 168854550
2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile
CID 170995858
2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile
CID 154951898
2-(aminomethyl)-6-(trifluoromethyl)benzonitrile
CID 86617537
4-cyano-2,3-bis(trifluoromethyl)benzoic acid
CID 118815279
[2,3-dichloro-6-(trifluoromethyl)phenyl]methanamine
CID 123938398
ethyl 2-[3-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134652362
[2-bromo-6-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 119018838

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile (CID 119020343) is 3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)c(CN)c1C(F)(F)F.
What is the InChIKey of 3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile?
The InChIKey is JYMCLWHKYVRVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6N2/c11-9(12,13)7-2-1-5(3-17)8(6(7)4-18)10(14,15)16/h1-2H,4,18H2.
What are the key properties of 3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile?
3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile has a molecular weight of 268.16 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile is sourced from PubChem (CID 119020343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).