N-pentan-3-yl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]propanamide

C12H23F3N2O2 — CID 55031816

IUPACN-pentan-3-yl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]propanamide
SMILESCCC(CC)NC(=O)C(C)NCCOCC(F)(F)F
InChIInChI=1S/C12H23F3N2O2/c1-4-10(5-2)17-11(18)9(3)16-6-7-19-8-12(13,14)15/h9-10,16H,4-8H2,1-3H3,(H,17,18)
InChIKeyNBLDVSXZAMVSCS-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.85
Rot. Bonds9

About N-pentan-3-yl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]propanamide

N-pentan-3-yl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]propanamide (PubChem CID 55031816) has the molecular formula C12H23F3N2O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is N-pentan-3-yl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]propanamide.

Molecular Properties

Compound NameN-pentan-3-yl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]propanamide
PubChem CID55031816
Molecular FormulaC12H23F3N2O2
Molecular Weight284.32 g/mol
Exact Mass284.17
IUPAC NameN-pentan-3-yl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]propanamide
SMILESCCC(CC)NC(=O)C(C)NCCOCC(F)(F)F
InChIInChI=1S/C12H23F3N2O2/c1-4-10(5-2)17-11(18)9(3)16-6-7-19-8-12(13,14)15/h9-10,16H,4-8H2,1-3H3,(H,17,18)
InChIKeyNBLDVSXZAMVSCS-UHFFFAOYSA-N
XLogP1.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (2S)-2-[(2S)-2-aminopropanamido]propanoate
CID 14331237
2-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 53609803
Butyl N-(trifluoroacetyl)-alpha-aminobutyrate
CID 535338
Ethyl 3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 4341681
2-amino-N-(1,1-difluoro-2-propan-2-yloxyethyl)propanamide
CID 57700797
2,2,2-trifluoro-N-methyl-N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]acetamide
CID 58007240
Glycyl-alanyl-glycine Methyl Ester Trifluoroacetate
CID 86735587
Methyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid
CID 88813030
2-[[(2R)-2-aminopropanoyl]amino]ethyl 2,2,2-trifluoroacetate
CID 89421100
2,2,2-trifluoro-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]acetamide
CID 122605534
N-[1-[2-[(2-fluoroacetyl)amino]propoxy]propan-2-yl]carbamoyl fluoride
CID 131979484
N-[2-fluoro-3-[2-(propan-2-ylamino)ethoxy]propyl]propanamide
CID 155439391

Frequently Asked Questions

What is the IUPAC name of N-pentan-3-yl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]propanamide?
The IUPAC name of N-pentan-3-yl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]propanamide (CID 55031816) is N-pentan-3-yl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]propanamide.
What is the SMILES notation for N-pentan-3-yl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]propanamide?
The canonical SMILES for N-pentan-3-yl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]propanamide is CCC(CC)NC(=O)C(C)NCCOCC(F)(F)F.
What is the InChIKey of N-pentan-3-yl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]propanamide?
The InChIKey is NBLDVSXZAMVSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O2/c1-4-10(5-2)17-11(18)9(3)16-6-7-19-8-12(13,14)15/h9-10,16H,4-8H2,1-3H3,(H,17,18).
What are the key properties of N-pentan-3-yl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]propanamide?
N-pentan-3-yl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]propanamide has a molecular weight of 284.32 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-3-yl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]propanamide is sourced from PubChem (CID 55031816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).