2-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile

C12H13F3N2 — CID 54892774

IUPAC2-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESCc1ccc(C(C#N)NCC(F)(F)F)c(C)c1
InChIInChI=1S/C12H13F3N2/c1-8-3-4-10(9(2)5-8)11(6-16)17-7-12(13,14)15/h3-5,11,17H,7H2,1-2H3
InChIKeyIZESQRGMXQRADX-UHFFFAOYSA-N
MW242.24 g/mol
LogP3.02
Rot. Bonds3

About 2-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile

2-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile (PubChem CID 54892774) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile
PubChem CID54892774
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name2-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESCc1ccc(C(C#N)NCC(F)(F)F)c(C)c1
InChIInChI=1S/C12H13F3N2/c1-8-3-4-10(9(2)5-8)11(6-16)17-7-12(13,14)15/h3-5,11,17H,7H2,1-2H3
InChIKeyIZESQRGMXQRADX-UHFFFAOYSA-N
XLogP3.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-dimethylphenyl)-2-(propylamino)acetonitrile
CID 43115225
N-[1-(2,4-dimethylphenyl)ethyl]-2,2,2-trifluoroethanamine
CID 43185231
2-(cyclopropylmethylamino)-2-(2,4-dimethylphenyl)acetonitrile
CID 60997224
2-(2,4-dimethylphenyl)-2-(2-hydroxyethylamino)acetonitrile
CID 62585695
2-[2-(dimethylamino)ethylamino]-2-(2,4-dimethylphenyl)acetonitrile
CID 54889435
2-[2-(diethylamino)ethylamino]-2-(2,4-dimethylphenyl)acetonitrile
CID 54889345
1-(2,4-dimethylphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 43490017
2-(2,4-dimethylphenyl)-2-(3-fluoro-5-methylanilino)acetonitrile
CID 79055219
2-(2,2,2-trifluoroethylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 54893055
2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 63078195
2-(5-ethylthiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
CID 62345929
2-(2-methylquinolin-6-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
CID 105378881

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The IUPAC name of 2-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile (CID 54892774) is 2-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The canonical SMILES for 2-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile is Cc1ccc(C(C#N)NCC(F)(F)F)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The InChIKey is IZESQRGMXQRADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-8-3-4-10(9(2)5-8)11(6-16)17-7-12(13,14)15/h3-5,11,17H,7H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
2-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile has a molecular weight of 242.24 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile is sourced from PubChem (CID 54892774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).