3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile

C13H14F4N2 — CID 103367404

IUPAC3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile
SMILESCc1cc(F)ccc1CCNCC(C#N)C(F)(F)F
InChIInChI=1S/C13H14F4N2/c1-9-6-12(14)3-2-10(9)4-5-19-8-11(7-18)13(15,16)17/h2-3,6,11,19H,4-5,8H2,1H3
InChIKeyUTWUBCWFWFXMPA-UHFFFAOYSA-N
MW274.26 g/mol
LogP2.97
Rot. Bonds5

About 3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile

3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile (PubChem CID 103367404) has the molecular formula C13H14F4N2 and a molecular weight of 274.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile
PubChem CID103367404
Molecular FormulaC13H14F4N2
Molecular Weight274.26 g/mol
Exact Mass274.11
IUPAC Name3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile
SMILESCc1cc(F)ccc1CCNCC(C#N)C(F)(F)F
InChIInChI=1S/C13H14F4N2/c1-9-6-12(14)3-2-10(9)4-5-19-8-11(7-18)13(15,16)17/h2-3,6,11,19H,4-5,8H2,1H3
InChIKeyUTWUBCWFWFXMPA-UHFFFAOYSA-N
XLogP2.97
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-2-[[2-(2-methoxyphenyl)ethylamino]methyl]propanenitrile
CID 106261499
4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid
CID 103257010
N'-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442462
2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide
CID 103257000
2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile
CID 115254633
1-[2-(4-fluoro-2-methylphenyl)ethylamino]-2,3-dimethylbutan-2-ol
CID 114493387
2-(4-fluoro-2-methylphenyl)-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 106724029
4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203416
2-(4-fluoro-2-methylphenyl)ethylhydrazine
CID 105220815
N-tert-butyl-3-(4-fluoro-2-methylphenyl)-2-methylpropan-1-amine
CID 64664802
2-[2-(4-fluoro-2-methylphenyl)ethylamino]-6-methylpyrimidine-4-carbonitrile
CID 107544870
2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile
CID 102624530

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile (CID 103367404) is 3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile is Cc1cc(F)ccc1CCNCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile?
The InChIKey is UTWUBCWFWFXMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2/c1-9-6-12(14)3-2-10(9)4-5-19-8-11(7-18)13(15,16)17/h2-3,6,11,19H,4-5,8H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile has a molecular weight of 274.26 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile is sourced from PubChem (CID 103367404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).