2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile

C10H15F3N2O — CID 82789681

IUPAC2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile
SMILESN#CC(N)(COCCCC(F)(F)F)C1CC1
InChIInChI=1S/C10H15F3N2O/c11-10(12,13)4-1-5-16-7-9(15,6-14)8-2-3-8/h8H,1-5,7,15H2
InChIKeyJBOJQDACNXPSLU-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.98
Rot. Bonds6

About 2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile

2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile (PubChem CID 82789681) has the molecular formula C10H15F3N2O and a molecular weight of 236.24 g/mol. Its IUPAC name is 2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile.

Molecular Properties

Compound Name2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile
PubChem CID82789681
Molecular FormulaC10H15F3N2O
Molecular Weight236.24 g/mol
Exact Mass236.11
IUPAC Name2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile
SMILESN#CC(N)(COCCCC(F)(F)F)C1CC1
InChIInChI=1S/C10H15F3N2O/c11-10(12,13)4-1-5-16-7-9(15,6-14)8-2-3-8/h8H,1-5,7,15H2
InChIKeyJBOJQDACNXPSLU-UHFFFAOYSA-N
XLogP1.98
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.98
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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Related Compounds

2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile
CID 82789516
1,1,1-trifluoro-4-(4,4,4-trifluorobutoxy)butane
CID 22483429
2-amino-2-cyclopropyl-3-(2-phenoxyethoxy)propanenitrile
CID 63905669
3-(4,4,4-trifluorobutoxy)propanenitrile
CID 82788617
2-amino-2-cyclopropyl-3-(2-ethylhexoxy)propanenitrile
CID 63906066
2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile
CID 82789680
2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethanol
CID 162536878
1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane
CID 82790057
2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile
CID 106804907
2-amino-2-methyl-5-(4,4,4-trifluorobutoxy)pentanoic acid
CID 82792259
2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile
CID 115493082
1-(4,4,4-trifluorobutoxy)heptane
CID 54323453

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile?
The IUPAC name of 2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile (CID 82789681) is 2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile.
What is the SMILES notation for 2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile?
The canonical SMILES for 2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile is N#CC(N)(COCCCC(F)(F)F)C1CC1.
What is the InChIKey of 2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile?
The InChIKey is JBOJQDACNXPSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O/c11-10(12,13)4-1-5-16-7-9(15,6-14)8-2-3-8/h8H,1-5,7,15H2.
What are the key properties of 2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile?
2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile has a molecular weight of 236.24 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile is sourced from PubChem (CID 82789681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).