2-(4,4,4-trifluorobutylamino)propanamide

C7H13F3N2O — CID 115513545

IUPAC2-(4,4,4-trifluorobutylamino)propanamide
SMILESCC(NCCCC(F)(F)F)C(N)=O
InChIInChI=1S/C7H13F3N2O/c1-5(6(11)13)12-4-2-3-7(8,9)10/h5,12H,2-4H2,1H3,(H2,11,13)
InChIKeyFSKIAPLEAQPNKR-UHFFFAOYSA-N
MW198.19 g/mol
LogP0.79
Rot. Bonds5

About 2-(4,4,4-trifluorobutylamino)propanamide

2-(4,4,4-trifluorobutylamino)propanamide (PubChem CID 115513545) has the molecular formula C7H13F3N2O and a molecular weight of 198.19 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylamino)propanamide.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylamino)propanamide
PubChem CID115513545
Molecular FormulaC7H13F3N2O
Molecular Weight198.19 g/mol
Exact Mass198.10
IUPAC Name2-(4,4,4-trifluorobutylamino)propanamide
SMILESCC(NCCCC(F)(F)F)C(N)=O
InChIInChI=1S/C7H13F3N2O/c1-5(6(11)13)12-4-2-3-7(8,9)10/h5,12H,2-4H2,1H3,(H2,11,13)
InChIKeyFSKIAPLEAQPNKR-UHFFFAOYSA-N
XLogP0.79
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4,4,4-trifluorobutylamino)propanoate
CID 79040997
2-(3-fluoropropylamino)propanamide
CID 81105726
2-(3-hydroxypropylamino)propanamide
CID 43392787
methyl 2-(3,3,3-trifluoropropylamino)propanoate
CID 63226175
2-(propylamino)propanamide
CID 43086178
(2S)-2-(propylamino)propanamide
CID 28835957
2-(3-methylbutylamino)propanamide
CID 43086017
1-pyrrolidin-1-yl-2-(5,5,5-trifluoropentylamino)propan-1-one
CID 113323218
2-methyl-3-(4,4,4-trifluorobutylamino)butan-2-ol
CID 115516246
(2R)-2-amino-3-methyl-N-(4,4,4-trifluorobutyl)butanamide
CID 115519316
2-amino-3-(4,4,4-trifluorobutylamino)propanamide
CID 103261924
1-piperidin-1-yl-2-(5,5,5-trifluoropentylamino)propan-1-one
CID 115518643

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutylamino)propanamide?
The IUPAC name of 2-(4,4,4-trifluorobutylamino)propanamide (CID 115513545) is 2-(4,4,4-trifluorobutylamino)propanamide.
What is the SMILES notation for 2-(4,4,4-trifluorobutylamino)propanamide?
The canonical SMILES for 2-(4,4,4-trifluorobutylamino)propanamide is CC(NCCCC(F)(F)F)C(N)=O.
What is the InChIKey of 2-(4,4,4-trifluorobutylamino)propanamide?
The InChIKey is FSKIAPLEAQPNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O/c1-5(6(11)13)12-4-2-3-7(8,9)10/h5,12H,2-4H2,1H3,(H2,11,13).
What are the key properties of 2-(4,4,4-trifluorobutylamino)propanamide?
2-(4,4,4-trifluorobutylamino)propanamide has a molecular weight of 198.19 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylamino)propanamide is sourced from PubChem (CID 115513545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).