2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile

C12H13F3N2O2 — CID 107104728

IUPAC2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
SMILESCOCCNC(C#N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O2/c1-18-6-5-17-11(8-16)9-3-2-4-10(7-9)19-12(13,14)15/h2-4,7,11,17H,5-6H2,1H3
InChIKeyKLEIJJBHORIYRJ-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.39
Rot. Bonds6

About 2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile

2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 107104728) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
PubChem CID107104728
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
SMILESCOCCNC(C#N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O2/c1-18-6-5-17-11(8-16)9-3-2-4-10(7-9)19-12(13,14)15/h2-4,7,11,17H,5-6H2,1H3
InChIKeyKLEIJJBHORIYRJ-UHFFFAOYSA-N
XLogP2.39
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107104701
2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
CID 112500762
2-(cyclopentylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107104720
2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile
CID 52983623
2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile
CID 60873158
2-(2-methoxyethylamino)-2-(4-methylphenyl)acetonitrile
CID 62542043
2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile
CID 60997226
3-(2-methoxyethoxy)-1-[3-(trifluoromethoxy)phenyl]propan-1-amine
CID 102927944
3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile
CID 162546925
N-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 103516612
N-(4-methoxybutyl)-3-(trifluoromethoxy)aniline
CID 112701030
methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate
CID 112500761

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile (CID 107104728) is 2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile is COCCNC(C#N)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
The InChIKey is KLEIJJBHORIYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-18-6-5-17-11(8-16)9-3-2-4-10(7-9)19-12(13,14)15/h2-4,7,11,17H,5-6H2,1H3.
What are the key properties of 2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 274.24 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 107104728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).