2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile

C11H19F3N2O — CID 82789516

IUPAC2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile
SMILESCC(N)(C#N)CCCCOCCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-10(16,9-15)5-2-3-7-17-8-4-6-11(12,13)14/h2-8,16H2,1H3
InChIKeyBCJDDLDRPDSMQD-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.76
Rot. Bonds8

About 2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile

2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile (PubChem CID 82789516) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile.

Molecular Properties

Compound Name2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile
PubChem CID82789516
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile
SMILESCC(N)(C#N)CCCCOCCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-10(16,9-15)5-2-3-7-17-8-4-6-11(12,13)14/h2-8,16H2,1H3
InChIKeyBCJDDLDRPDSMQD-UHFFFAOYSA-N
XLogP2.76
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.76
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-5-(2-propoxyethoxy)pentanenitrile
CID 63686232
2-amino-5-[3-(2-methoxyethoxy)propoxy]-2-methylpentanenitrile
CID 103404479
2-amino-5-(3-methoxy-3-methylbutoxy)-2-methylpentanenitrile
CID 106666621
1,1,1-trifluoro-4-(4,4,4-trifluorobutoxy)butane
CID 22483429
2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile
CID 82789681
3-(4,4,4-trifluorobutoxy)propanenitrile
CID 82788617
2-amino-2-methyl-5-(2-methylpentoxy)pentanenitrile
CID 103284783
1-(4,4,4-trifluorobutoxy)heptane
CID 54323453
2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile
CID 82789680
2-amino-2-methyl-5-(4,4,4-trifluorobutoxy)pentanoic acid
CID 82792259
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile?
The IUPAC name of 2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile (CID 82789516) is 2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile.
What is the SMILES notation for 2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile?
The canonical SMILES for 2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile is CC(N)(C#N)CCCCOCCCC(F)(F)F.
What is the InChIKey of 2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile?
The InChIKey is BCJDDLDRPDSMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-10(16,9-15)5-2-3-7-17-8-4-6-11(12,13)14/h2-8,16H2,1H3.
What are the key properties of 2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile?
2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile has a molecular weight of 252.28 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile is sourced from PubChem (CID 82789516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).