2-methyl-2-(propylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanenitrile

C12H21F3N2O — CID 66274844

IUPAC2-methyl-2-(propylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanenitrile
SMILESCCCNC(C)(C#N)CCCOC(C)C(F)(F)F
InChIInChI=1S/C12H21F3N2O/c1-4-7-17-11(3,9-16)6-5-8-18-10(2)12(13,14)15/h10,17H,4-8H2,1-3H3
InChIKeyMQNIOVCSQFOPBP-UHFFFAOYSA-N
MW266.31 g/mol
LogP3.02
Rot. Bonds8

About 2-methyl-2-(propylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanenitrile

2-methyl-2-(propylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanenitrile (PubChem CID 66274844) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 2-methyl-2-(propylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanenitrile.

Molecular Properties

Compound Name2-methyl-2-(propylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanenitrile
PubChem CID66274844
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name2-methyl-2-(propylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanenitrile
SMILESCCCNC(C)(C#N)CCCOC(C)C(F)(F)F
InChIInChI=1S/C12H21F3N2O/c1-4-7-17-11(3,9-16)6-5-8-18-10(2)12(13,14)15/h10,17H,4-8H2,1-3H3
InChIKeyMQNIOVCSQFOPBP-UHFFFAOYSA-N
XLogP3.02
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 53.02
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-methyl-2-(propylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanenitrile?
The IUPAC name of 2-methyl-2-(propylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanenitrile (CID 66274844) is 2-methyl-2-(propylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanenitrile.
What is the SMILES notation for 2-methyl-2-(propylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanenitrile?
The canonical SMILES for 2-methyl-2-(propylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanenitrile is CCCNC(C)(C#N)CCCOC(C)C(F)(F)F.
What is the InChIKey of 2-methyl-2-(propylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanenitrile?
The InChIKey is MQNIOVCSQFOPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-4-7-17-11(3,9-16)6-5-8-18-10(2)12(13,14)15/h10,17H,4-8H2,1-3H3.
What are the key properties of 2-methyl-2-(propylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanenitrile?
2-methyl-2-(propylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanenitrile has a molecular weight of 266.31 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanenitrile is sourced from PubChem (CID 66274844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).