2-cyano-N-(5,5,5-trifluoropentyl)propanamide

C9H13F3N2O — CID 115491644

IUPAC2-cyano-N-(5,5,5-trifluoropentyl)propanamide
SMILESCC(C#N)C(=O)NCCCCC(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-7(6-13)8(15)14-5-3-2-4-9(10,11)12/h7H,2-5H2,1H3,(H,14,15)
InChIKeyBGGDNGJIYHATON-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.99
Rot. Bonds5

About 2-cyano-N-(5,5,5-trifluoropentyl)propanamide

2-cyano-N-(5,5,5-trifluoropentyl)propanamide (PubChem CID 115491644) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 2-cyano-N-(5,5,5-trifluoropentyl)propanamide.

Molecular Properties

Compound Name2-cyano-N-(5,5,5-trifluoropentyl)propanamide
PubChem CID115491644
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name2-cyano-N-(5,5,5-trifluoropentyl)propanamide
SMILESCC(C#N)C(=O)NCCCCC(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-7(6-13)8(15)14-5-3-2-4-9(10,11)12/h7H,2-5H2,1H3,(H,14,15)
InChIKeyBGGDNGJIYHATON-UHFFFAOYSA-N
XLogP1.99
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.99
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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Related Compounds

2-cyano-N-(2,2-difluoropropyl)propanamide
CID 143242049
2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide
CID 115519819
2-amino-3-methyl-N-(5,5,5-trifluoropentyl)pentanamide
CID 113327482
2-cyano-N-ethylpropanamide
CID 23199183
3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid
CID 116537377
2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide
CID 115519640
(2R)-2-amino-3-methyl-N-(4,4,4-trifluorobutyl)butanamide
CID 115519316
4-amino-2-methyl-N-(4,4,4-trifluorobutyl)butanamide
CID 115519191
N-(5,5,5-trifluoropentyl)butanamide
CID 115491572
(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521453
4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521411
1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea
CID 115758261

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(5,5,5-trifluoropentyl)propanamide?
The IUPAC name of 2-cyano-N-(5,5,5-trifluoropentyl)propanamide (CID 115491644) is 2-cyano-N-(5,5,5-trifluoropentyl)propanamide.
What is the SMILES notation for 2-cyano-N-(5,5,5-trifluoropentyl)propanamide?
The canonical SMILES for 2-cyano-N-(5,5,5-trifluoropentyl)propanamide is CC(C#N)C(=O)NCCCCC(F)(F)F.
What is the InChIKey of 2-cyano-N-(5,5,5-trifluoropentyl)propanamide?
The InChIKey is BGGDNGJIYHATON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-7(6-13)8(15)14-5-3-2-4-9(10,11)12/h7H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-cyano-N-(5,5,5-trifluoropentyl)propanamide?
2-cyano-N-(5,5,5-trifluoropentyl)propanamide has a molecular weight of 222.21 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(5,5,5-trifluoropentyl)propanamide is sourced from PubChem (CID 115491644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).