4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile

C9H7F3N2O — CID 46912351

IUPAC4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(CN)c(OC(F)(F)F)c1
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)15-8-3-6(4-13)1-2-7(8)5-14/h1-3H,5,14H2
InChIKeyXLGZYTNMYXMQPW-UHFFFAOYSA-N
MW216.16 g/mol
LogP1.92
Rot. Bonds2

About 4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile

4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile (PubChem CID 46912351) has the molecular formula C9H7F3N2O and a molecular weight of 216.16 g/mol. Its IUPAC name is 4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile
PubChem CID46912351
Molecular FormulaC9H7F3N2O
Molecular Weight216.16 g/mol
Exact Mass216.05
IUPAC Name4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(CN)c(OC(F)(F)F)c1
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)15-8-3-6(4-13)1-2-7(8)5-14/h1-3H,5,14H2
InChIKeyXLGZYTNMYXMQPW-UHFFFAOYSA-N
XLogP1.92
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile
CID 118845119
4-(aminomethyl)-3-methoxybenzonitrile
CID 18424090
4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride
CID 18424089
4-(aminomethyl)-3-ethoxybenzonitrile;hydrochloride
CID 22476066
tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 68755510
3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile
CID 121228509
2-cyano-N-[4-cyano-2-(trifluoromethoxy)phenyl]acetamide
CID 168520569
4-(aminomethyl)-3-bromobenzonitrile
CID 82673286
4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118817469
4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile
CID 172648710
4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride
CID 18789778
methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134645717

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile?
The IUPAC name of 4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile (CID 46912351) is 4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile is N#Cc1ccc(CN)c(OC(F)(F)F)c1.
What is the InChIKey of 4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile?
The InChIKey is XLGZYTNMYXMQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O/c10-9(11,12)15-8-3-6(4-13)1-2-7(8)5-14/h1-3H,5,14H2.
What are the key properties of 4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile?
4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile has a molecular weight of 216.16 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 46912351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).