2-(cyclopropylamino)-2-methyl-4-(4,4,4-trifluorobutoxy)pentanenitrile

C13H21F3N2O — CID 82787982

IUPAC2-(cyclopropylamino)-2-methyl-4-(4,4,4-trifluorobutoxy)pentanenitrile
SMILESCC(CC(C)(C#N)NC1CC1)OCCCC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-10(19-7-3-6-13(14,15)16)8-12(2,9-17)18-11-4-5-11/h10-11,18H,3-8H2,1-2H3
InChIKeyHVOPLBWFTFKKPO-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.16
Rot. Bonds8

About 2-(cyclopropylamino)-2-methyl-4-(4,4,4-trifluorobutoxy)pentanenitrile

2-(cyclopropylamino)-2-methyl-4-(4,4,4-trifluorobutoxy)pentanenitrile (PubChem CID 82787982) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-4-(4,4,4-trifluorobutoxy)pentanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-4-(4,4,4-trifluorobutoxy)pentanenitrile
PubChem CID82787982
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name2-(cyclopropylamino)-2-methyl-4-(4,4,4-trifluorobutoxy)pentanenitrile
SMILESCC(CC(C)(C#N)NC1CC1)OCCCC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-10(19-7-3-6-13(14,15)16)8-12(2,9-17)18-11-4-5-11/h10-11,18H,3-8H2,1-2H3
InChIKeyHVOPLBWFTFKKPO-UHFFFAOYSA-N
XLogP3.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.16
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-(cyclopropylamino)-2-methyl-4-propoxypentanenitrile
CID 64726414
2-(cyclopropylamino)-4-(2-methoxyethoxy)-2-methylpentanenitrile
CID 64727774
2-(cyclopropylamino)-2-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pentanenitrile
CID 64725488
2-(cyclopropylamino)-2-methyl-4-(3,3,3-trifluoropropoxy)pentanoic acid
CID 82956944
2-(cyclopropylamino)-4-(4-methoxyphenoxy)-2-methylpentanenitrile
CID 64727208
2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)oxypentanenitrile
CID 64725366
2-(cyclopropylamino)-4-(2-cyclopropylethoxy)-2-methylbutanenitrile
CID 106204139
2-(cyclopropylamino)-4-heptoxy-2-methylpentan-1-ol
CID 64802111
2-(ethylamino)-2-methyl-4-(4,4,4-trifluorobutoxy)pentan-1-ol
CID 82793916
2-methyl-2-(methylamino)-4-octoxypentanenitrile
CID 64728157
2-(cyclopropylamino)-6-(3,3-dimethylbutoxy)-2-methylhexanenitrile
CID 66224958
2-(cyclopropylamino)-4-[2-methoxyethyl(2-methylpropyl)amino]-2-methylpentanenitrile
CID 64726687

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-4-(4,4,4-trifluorobutoxy)pentanenitrile?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-4-(4,4,4-trifluorobutoxy)pentanenitrile (CID 82787982) is 2-(cyclopropylamino)-2-methyl-4-(4,4,4-trifluorobutoxy)pentanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-4-(4,4,4-trifluorobutoxy)pentanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-4-(4,4,4-trifluorobutoxy)pentanenitrile is CC(CC(C)(C#N)NC1CC1)OCCCC(F)(F)F.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-4-(4,4,4-trifluorobutoxy)pentanenitrile?
The InChIKey is HVOPLBWFTFKKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-10(19-7-3-6-13(14,15)16)8-12(2,9-17)18-11-4-5-11/h10-11,18H,3-8H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-2-methyl-4-(4,4,4-trifluorobutoxy)pentanenitrile?
2-(cyclopropylamino)-2-methyl-4-(4,4,4-trifluorobutoxy)pentanenitrile has a molecular weight of 278.32 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-4-(4,4,4-trifluorobutoxy)pentanenitrile is sourced from PubChem (CID 82787982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).