4,4,4-trifluoro-N-(3-methoxypropyl)-3-methylbut-2-enamide

C9H14F3NO2 — CID 123178289

IUPAC4,4,4-trifluoro-N-(3-methoxypropyl)-3-methylbut-2-enamide
SMILESCOCCCNC(=O)C=C(C)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-7(9(10,11)12)6-8(14)13-4-3-5-15-2/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeyAGDMCQBMRFPBNF-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.65
Rot. Bonds5

About 4,4,4-trifluoro-N-(3-methoxypropyl)-3-methylbut-2-enamide

4,4,4-trifluoro-N-(3-methoxypropyl)-3-methylbut-2-enamide (PubChem CID 123178289) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(3-methoxypropyl)-3-methylbut-2-enamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(3-methoxypropyl)-3-methylbut-2-enamide
PubChem CID123178289
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name4,4,4-trifluoro-N-(3-methoxypropyl)-3-methylbut-2-enamide
SMILESCOCCCNC(=O)C=C(C)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-7(9(10,11)12)6-8(14)13-4-3-5-15-2/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeyAGDMCQBMRFPBNF-UHFFFAOYSA-N
XLogP1.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide
CID 88970861
(E)-4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide
CID 89037402
(E)-N-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide
CID 89976290
(E)-4,4,4-trifluoro-3-methyl-N-prop-2-enylbut-2-enamide
CID 89976344
methyl 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoate
CID 89976475
N-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide
CID 123389705
4,4,4-trifluoro-N-(4-methoxybutan-2-yl)-3-methylbut-2-enamide
CID 123456358
4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide
CID 123567610
4,4,4-trifluoro-N-(1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide
CID 123766645
3-methyl-N-(1,1,1-trifluoropropan-2-yl)but-2-enamide
CID 123816953
4,4,4-trifluoro-3-methyl-N-prop-2-enylbut-2-enamide
CID 124018479
(E)-4,4,4-trifluoro-N-(3-hydroxy-3-methoxypropyl)-3-methylbut-2-enamide
CID 130270799

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(3-methoxypropyl)-3-methylbut-2-enamide?
The IUPAC name of 4,4,4-trifluoro-N-(3-methoxypropyl)-3-methylbut-2-enamide (CID 123178289) is 4,4,4-trifluoro-N-(3-methoxypropyl)-3-methylbut-2-enamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(3-methoxypropyl)-3-methylbut-2-enamide?
The canonical SMILES for 4,4,4-trifluoro-N-(3-methoxypropyl)-3-methylbut-2-enamide is COCCCNC(=O)C=C(C)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-(3-methoxypropyl)-3-methylbut-2-enamide?
The InChIKey is AGDMCQBMRFPBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-7(9(10,11)12)6-8(14)13-4-3-5-15-2/h6H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 4,4,4-trifluoro-N-(3-methoxypropyl)-3-methylbut-2-enamide?
4,4,4-trifluoro-N-(3-methoxypropyl)-3-methylbut-2-enamide has a molecular weight of 225.21 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(3-methoxypropyl)-3-methylbut-2-enamide is sourced from PubChem (CID 123178289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).