2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile

C12H13F3N2O — CID 55143143

IUPAC2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile
SMILESCNC(C#N)CCOc1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O/c1-17-9(8-16)6-7-18-11-5-3-2-4-10(11)12(13,14)15/h2-5,9,17H,6-7H2,1H3
InChIKeyGUOAWVBJKQQRQU-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.59
Rot. Bonds5

About 2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile

2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile (PubChem CID 55143143) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile.

Molecular Properties

Compound Name2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile
PubChem CID55143143
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile
SMILESCNC(C#N)CCOc1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O/c1-17-9(8-16)6-7-18-11-5-3-2-4-10(11)12(13,14)15/h2-5,9,17H,6-7H2,1H3
InChIKeyGUOAWVBJKQQRQU-UHFFFAOYSA-N
XLogP2.59
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butan-1-ol
CID 64803666
4-(4-fluorophenoxy)-2-(methylamino)butanenitrile
CID 63028632
4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile
CID 63029977
2-(methylamino)-4-naphthalen-2-yloxybutanenitrile
CID 63028831
4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63027275
N-methyl-5-[2-(trifluoromethyl)phenoxy]pentan-1-amine
CID 62451818
1-(2-methoxyethoxy)-2-(trifluoromethyl)benzene
CID 25185445
N-methyl-1-[2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 62043196
2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid
CID 63041584
2-ethoxy-4-[2-(trifluoromethyl)phenoxy]butan-1-amine
CID 55145902
N-methyl-1-[2-[2-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 43282524
N-[2-[2-(trifluoromethyl)phenoxy]ethyl]propan-1-amine
CID 13344556

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile?
The IUPAC name of 2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile (CID 55143143) is 2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile.
What is the SMILES notation for 2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile?
The canonical SMILES for 2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile is CNC(C#N)CCOc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile?
The InChIKey is GUOAWVBJKQQRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-17-9(8-16)6-7-18-11-5-3-2-4-10(11)12(13,14)15/h2-5,9,17H,6-7H2,1H3.
What are the key properties of 2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile?
2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile has a molecular weight of 258.24 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile is sourced from PubChem (CID 55143143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).