4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one

C11H14FNO2 — CID 143990218

IUPAC4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one
SMILESC=C(/C=C\C1=C(CF)C(=O)N(C)C1)OC
InChIInChI=1S/C11H14FNO2/c1-8(15-3)4-5-9-7-13(2)11(14)10(9)6-12/h4-5H,1,6-7H2,2-3H3/b5-4-
InChIKeyBEWFIDYVYLXACA-PLNGDYQASA-N
MW211.24 g/mol
LogP1.44
Rot. Bonds4

About 4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one

4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one (PubChem CID 143990218) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is 4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one
PubChem CID143990218
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Name4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one
SMILESC=C(/C=C\C1=C(CF)C(=O)N(C)C1)OC
InChIInChI=1S/C11H14FNO2/c1-8(15-3)4-5-9-7-13(2)11(14)10(9)6-12/h4-5H,1,6-7H2,2-3H3/b5-4-
InChIKeyBEWFIDYVYLXACA-PLNGDYQASA-N
XLogP1.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(2E,3E,5E,6E)-6-ethenyl-2,5-di(ethylidene)octa-3,6-dienyl]-4-[1-(2-fluoro-2-methylpropoxy)ethenyl]-3-[(Z)-prop-1-enyl]-2H-pyrrol-5-one
CID 173678684
lithium N,N-diethyl-2-methoxybenzene-6-ide-1-carboxamide
CID 12460624
Dilithium;6-methoxy-2-methyl-3-oxo-1,4-dihydroisoindol-4-id-1-olate
CID 139217731
4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one
CID 142390331
5-(difluoromethyl)-1-[(2Z,4E)-4-methoxyhexa-2,4-dienyl]pyridin-2-one
CID 143329580
4-Fluoro-6-methoxy-2-methyl-1,6-dihydrocyclohepta[c]pyrrol-3-one
CID 143989236
4-(1-fluoroethyl)-3-[(Z)-3-methoxyprop-1-enyl]-1-methyl-2H-pyrrol-5-one
CID 143989427
4-Fluoro-6-methoxy-2-methyl-1,4-dihydrocyclohepta[c]pyrrol-3-one
CID 143989996
4-Fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one
CID 143990806
4-(fluoromethyl)-3-[(1Z)-3-hydroxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one
CID 143990844
3-[(Z)-4-ethoxypent-2-enyl]-4-(1-fluoroethenyl)-1-methyl-2H-pyrrol-5-one
CID 143990956
4-[(1Z)-1-fluoro-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one
CID 143990994

Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one?
The IUPAC name of 4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one (CID 143990218) is 4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one?
The canonical SMILES for 4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one is C=C(/C=C\C1=C(CF)C(=O)N(C)C1)OC.
What is the InChIKey of 4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one?
The InChIKey is BEWFIDYVYLXACA-PLNGDYQASA-N. The full InChI is InChI=1S/C11H14FNO2/c1-8(15-3)4-5-9-7-13(2)11(14)10(9)6-12/h4-5H,1,6-7H2,2-3H3/b5-4-.
What are the key properties of 4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one?
4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one has a molecular weight of 211.24 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 143990218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).