3-(2-fluorophenyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbut-2-enamide

C16H22FNO2 — CID 126799546

IUPAC3-(2-fluorophenyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbut-2-enamide
SMILESCOCC(C)(C)N(C)C(=O)C=C(C)c1ccccc1F
InChIInChI=1S/C16H22FNO2/c1-12(13-8-6-7-9-14(13)17)10-15(19)18(4)16(2,3)11-20-5/h6-10H,11H2,1-5H3
InChIKeyMLCZIDRZRDLSMD-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.11
Rot. Bonds5

About 3-(2-fluorophenyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbut-2-enamide

3-(2-fluorophenyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbut-2-enamide (PubChem CID 126799546) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbut-2-enamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbut-2-enamide
PubChem CID126799546
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name3-(2-fluorophenyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbut-2-enamide
SMILESCOCC(C)(C)N(C)C(=O)C=C(C)c1ccccc1F
InChIInChI=1S/C16H22FNO2/c1-12(13-8-6-7-9-14(13)17)10-15(19)18(4)16(2,3)11-20-5/h6-10H,11H2,1-5H3
InChIKeyMLCZIDRZRDLSMD-UHFFFAOYSA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-fluorophenyl)but-2-enoic acid
CID 28791499
1-[(E)-1-chloroprop-1-en-2-yl]-2-fluorobenzene
CID 118140779
(E)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-3-(2-fluorophenyl)but-2-enamide
CID 94649821
(E)-3-(2-fluorophenyl)but-2-enal
CID 90147584
1-(5-chloropent-2-en-2-yl)-2-fluorobenzene
CID 79003877
2-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 60794014
1-(2-fluorophenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]propan-1-one
CID 113476348
3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one
CID 126781789
3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one
CID 110903828
(Z)-3-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)but-2-enamide
CID 86836437
methyl 3-[(2-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 61052680
1-(2-fluorophenyl)-2,2-dimethylbutan-1-one
CID 24724047

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbut-2-enamide?
The IUPAC name of 3-(2-fluorophenyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbut-2-enamide (CID 126799546) is 3-(2-fluorophenyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbut-2-enamide.
What is the SMILES notation for 3-(2-fluorophenyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbut-2-enamide?
The canonical SMILES for 3-(2-fluorophenyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbut-2-enamide is COCC(C)(C)N(C)C(=O)C=C(C)c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbut-2-enamide?
The InChIKey is MLCZIDRZRDLSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-12(13-8-6-7-9-14(13)17)10-15(19)18(4)16(2,3)11-20-5/h6-10H,11H2,1-5H3.
What are the key properties of 3-(2-fluorophenyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbut-2-enamide?
3-(2-fluorophenyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbut-2-enamide has a molecular weight of 279.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbut-2-enamide is sourced from PubChem (CID 126799546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).