3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile

C10H9F3N2 — CID 130021981

IUPAC3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile
SMILESCC(N)c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2/c1-6(15)8-2-7(5-14)3-9(4-8)10(11,12)13/h2-4,6H,15H2,1H3
InChIKeyFILDROKQSOXWRN-UHFFFAOYSA-N
MW214.19 g/mol
LogP2.60
Rot. Bonds1

About 3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile

3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile (PubChem CID 130021981) has the molecular formula C10H9F3N2 and a molecular weight of 214.19 g/mol. Its IUPAC name is 3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile
PubChem CID130021981
Molecular FormulaC10H9F3N2
Molecular Weight214.19 g/mol
Exact Mass214.07
IUPAC Name3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile
SMILESCC(N)c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2/c1-6(15)8-2-7(5-14)3-9(4-8)10(11,12)13/h2-4,6H,15H2,1H3
InChIKeyFILDROKQSOXWRN-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)benzonitrile
CID 131479174
3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile
CID 67391559
(2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid
CID 66512781
1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 18543066
tert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium
CID 175376180
methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171864961
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile
CID 177130256
3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 171901873
3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile
CID 138616791
4-(1-aminoethyl)benzonitrile
CID 11544790
[3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid
CID 174207086

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile (CID 130021981) is 3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile is CC(N)c1cc(C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is FILDROKQSOXWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2/c1-6(15)8-2-7(5-14)3-9(4-8)10(11,12)13/h2-4,6H,15H2,1H3.
What are the key properties of 3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile?
3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 214.19 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 130021981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).