2-cyano-2-propyl-N-(4,4,4-trifluorobutyl)pentanamide

C13H21F3N2O — CID 115519642

IUPAC2-cyano-2-propyl-N-(4,4,4-trifluorobutyl)pentanamide
SMILESCCCC(C#N)(CCC)C(=O)NCCCC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-3-6-12(10-17,7-4-2)11(19)18-9-5-8-13(14,15)16/h3-9H2,1-2H3,(H,18,19)
InChIKeyMPDZFBOYECEHFD-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.56
Rot. Bonds8

About 2-cyano-2-propyl-N-(4,4,4-trifluorobutyl)pentanamide

2-cyano-2-propyl-N-(4,4,4-trifluorobutyl)pentanamide (PubChem CID 115519642) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-cyano-2-propyl-N-(4,4,4-trifluorobutyl)pentanamide.

Molecular Properties

Compound Name2-cyano-2-propyl-N-(4,4,4-trifluorobutyl)pentanamide
PubChem CID115519642
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name2-cyano-2-propyl-N-(4,4,4-trifluorobutyl)pentanamide
SMILESCCCC(C#N)(CCC)C(=O)NCCCC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-3-6-12(10-17,7-4-2)11(19)18-9-5-8-13(14,15)16/h3-9H2,1-2H3,(H,18,19)
InChIKeyMPDZFBOYECEHFD-UHFFFAOYSA-N
XLogP3.56
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyano-2-propyl-N-(4,4,4-trifluorobutyl)pentanamide?
The IUPAC name of 2-cyano-2-propyl-N-(4,4,4-trifluorobutyl)pentanamide (CID 115519642) is 2-cyano-2-propyl-N-(4,4,4-trifluorobutyl)pentanamide.
What is the SMILES notation for 2-cyano-2-propyl-N-(4,4,4-trifluorobutyl)pentanamide?
The canonical SMILES for 2-cyano-2-propyl-N-(4,4,4-trifluorobutyl)pentanamide is CCCC(C#N)(CCC)C(=O)NCCCC(F)(F)F.
What is the InChIKey of 2-cyano-2-propyl-N-(4,4,4-trifluorobutyl)pentanamide?
The InChIKey is MPDZFBOYECEHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-3-6-12(10-17,7-4-2)11(19)18-9-5-8-13(14,15)16/h3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-cyano-2-propyl-N-(4,4,4-trifluorobutyl)pentanamide?
2-cyano-2-propyl-N-(4,4,4-trifluorobutyl)pentanamide has a molecular weight of 278.32 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-propyl-N-(4,4,4-trifluorobutyl)pentanamide is sourced from PubChem (CID 115519642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).