2-(cyclopropylamino)-2-methyl-3-(4,4,4-trifluorobutoxy)propanenitrile

C11H17F3N2O — CID 82787664

IUPAC2-(cyclopropylamino)-2-methyl-3-(4,4,4-trifluorobutoxy)propanenitrile
SMILESCC(C#N)(COCCCC(F)(F)F)NC1CC1
InChIInChI=1S/C11H17F3N2O/c1-10(7-15,16-9-3-4-9)8-17-6-2-5-11(12,13)14/h9,16H,2-6,8H2,1H3
InChIKeyOEFZYJZNUQTTOO-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.38
Rot. Bonds7

About 2-(cyclopropylamino)-2-methyl-3-(4,4,4-trifluorobutoxy)propanenitrile

2-(cyclopropylamino)-2-methyl-3-(4,4,4-trifluorobutoxy)propanenitrile (PubChem CID 82787664) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-3-(4,4,4-trifluorobutoxy)propanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-3-(4,4,4-trifluorobutoxy)propanenitrile
PubChem CID82787664
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Name2-(cyclopropylamino)-2-methyl-3-(4,4,4-trifluorobutoxy)propanenitrile
SMILESCC(C#N)(COCCCC(F)(F)F)NC1CC1
InChIInChI=1S/C11H17F3N2O/c1-10(7-15,16-9-3-4-9)8-17-6-2-5-11(12,13)14/h9,16H,2-6,8H2,1H3
InChIKeyOEFZYJZNUQTTOO-UHFFFAOYSA-N
XLogP2.38
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-3-(4,4,4-trifluorobutoxy)propanenitrile?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-3-(4,4,4-trifluorobutoxy)propanenitrile (CID 82787664) is 2-(cyclopropylamino)-2-methyl-3-(4,4,4-trifluorobutoxy)propanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-3-(4,4,4-trifluorobutoxy)propanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-3-(4,4,4-trifluorobutoxy)propanenitrile is CC(C#N)(COCCCC(F)(F)F)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-3-(4,4,4-trifluorobutoxy)propanenitrile?
The InChIKey is OEFZYJZNUQTTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O/c1-10(7-15,16-9-3-4-9)8-17-6-2-5-11(12,13)14/h9,16H,2-6,8H2,1H3.
What are the key properties of 2-(cyclopropylamino)-2-methyl-3-(4,4,4-trifluorobutoxy)propanenitrile?
2-(cyclopropylamino)-2-methyl-3-(4,4,4-trifluorobutoxy)propanenitrile has a molecular weight of 250.26 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-3-(4,4,4-trifluorobutoxy)propanenitrile is sourced from PubChem (CID 82787664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).