2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile

C14H25F3N2O — CID 106804907

IUPAC2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile
SMILESCCC(C#N)(CCCOCCCC(F)(F)F)NC(C)C
InChIInChI=1S/C14H25F3N2O/c1-4-13(11-18,19-12(2)3)7-5-9-20-10-6-8-14(15,16)17/h12,19H,4-10H2,1-3H3
InChIKeyBKMSQLDPYLADIP-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.80
Rot. Bonds10

About 2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile

2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile (PubChem CID 106804907) has the molecular formula C14H25F3N2O and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile
PubChem CID106804907
Molecular FormulaC14H25F3N2O
Molecular Weight294.36 g/mol
Exact Mass294.19
IUPAC Name2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile
SMILESCCC(C#N)(CCCOCCCC(F)(F)F)NC(C)C
InChIInChI=1S/C14H25F3N2O/c1-4-13(11-18,19-12(2)3)7-5-9-20-10-6-8-14(15,16)17/h12,19H,4-10H2,1-3H3
InChIKeyBKMSQLDPYLADIP-UHFFFAOYSA-N
XLogP3.80
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.80
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-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile
CID 106804585
5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
CID 106804494
5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-ethyl-2-(propan-2-ylamino)pentanenitrile
CID 106803166
5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
CID 106804787
2-ethyl-5-[ethyl(methyl)amino]-2-(propan-2-ylamino)pentanenitrile
CID 106802964
2-ethyl-2-(methylamino)-5-(2,2,3,3,3-pentafluoropropoxy)pentanenitrile
CID 106804865
2-ethyl-5-[ethyl(propan-2-yl)amino]-2-(propan-2-ylamino)pentanenitrile
CID 106802974
2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile
CID 106804568
2-ethyl-5-[methyl(2-propan-2-yloxyethyl)amino]-2-(propan-2-ylamino)pentanenitrile
CID 106803901
5-(2-ethoxyethoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804379
5-(2,2-difluoroethoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804900
2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile
CID 106805056

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile?
The IUPAC name of 2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile (CID 106804907) is 2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile.
What is the SMILES notation for 2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile?
The canonical SMILES for 2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile is CCC(C#N)(CCCOCCCC(F)(F)F)NC(C)C.
What is the InChIKey of 2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile?
The InChIKey is BKMSQLDPYLADIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2O/c1-4-13(11-18,19-12(2)3)7-5-9-20-10-6-8-14(15,16)17/h12,19H,4-10H2,1-3H3.
What are the key properties of 2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile?
2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile has a molecular weight of 294.36 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile is sourced from PubChem (CID 106804907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).