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

C10H12FNO2 — CID 143990844

IUPAC4-(fluoromethyl)-3-[(1Z)-3-hydroxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one
SMILESC=C(O)/C=C\C1=C(CF)C(=O)N(C)C1
InChIInChI=1S/C10H12FNO2/c1-7(13)3-4-8-6-12(2)10(14)9(8)5-11/h3-4,13H,1,5-6H2,2H3/b4-3-
InChIKeyOSYSFGMVHVCOFM-ARJAWSKDSA-N
MW197.21 g/mol
LogP1.35
Rot. Bonds3

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

4-(fluoromethyl)-3-[(1Z)-3-hydroxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one (PubChem CID 143990844) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is 4-(fluoromethyl)-3-[(1Z)-3-hydroxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-(fluoromethyl)-3-[(1Z)-3-hydroxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one
PubChem CID143990844
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Name4-(fluoromethyl)-3-[(1Z)-3-hydroxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one
SMILESC=C(O)/C=C\C1=C(CF)C(=O)N(C)C1
InChIInChI=1S/C10H12FNO2/c1-7(13)3-4-8-6-12(2)10(14)9(8)5-11/h3-4,13H,1,5-6H2,2H3/b4-3-
InChIKeyOSYSFGMVHVCOFM-ARJAWSKDSA-N
XLogP1.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.35
H-Bond Donors ≤ 51
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

4-[(Z)-3-fluoroprop-1-enyl]-1-methyl-3-prop-2-enyl-2H-pyrrol-5-one
CID 155031403
(3Z)-1-methyl-3-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enylidene]pyrrolidin-2-one
CID 54689200
4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one
CID 142390331
4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one
CID 143990218
4-(1-fluoroethenyl)-3-[(Z)-3-methoxyprop-1-enyl]-1-methyl-2H-pyrrol-5-one
CID 143991028
(4Z,6Z)-4-fluoro-5-hydroxy-2-methyl-8,9-dihydro-1H-cycloocta[c]pyrrol-3-one
CID 143991525
(2Z,4Z)-2-ethenyl-3-hydroxy-N,N,4-trimethylhexa-2,4-dienamide
CID 89354746
(2Z,4Z)-N,N-diethyl-3-hydroxy-5-methyl-4-[(E)-prop-1-enyl]hepta-2,4,6-trienamide
CID 89629801
ethane;(2E,3E)-2-ethylidene-4-hydroxy-1-pyrrolidin-1-ylhexa-3,5-dien-1-one
CID 142049116
ethane;4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one
CID 142390330
4-ethenyl-2-hydroxy-1-methyl-3-[(Z)-prop-1-enyl]-2H-pyrrol-5-one
CID 155260879
CID 173997823
CID 173997823

Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-3-[(1Z)-3-hydroxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one?
The IUPAC name of 4-(fluoromethyl)-3-[(1Z)-3-hydroxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one (CID 143990844) is 4-(fluoromethyl)-3-[(1Z)-3-hydroxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-(fluoromethyl)-3-[(1Z)-3-hydroxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one?
The canonical SMILES for 4-(fluoromethyl)-3-[(1Z)-3-hydroxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one is C=C(O)/C=C\C1=C(CF)C(=O)N(C)C1.
What is the InChIKey of 4-(fluoromethyl)-3-[(1Z)-3-hydroxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one?
The InChIKey is OSYSFGMVHVCOFM-ARJAWSKDSA-N. The full InChI is InChI=1S/C10H12FNO2/c1-7(13)3-4-8-6-12(2)10(14)9(8)5-11/h3-4,13H,1,5-6H2,2H3/b4-3-.
What are the key properties of 4-(fluoromethyl)-3-[(1Z)-3-hydroxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one?
4-(fluoromethyl)-3-[(1Z)-3-hydroxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one has a molecular weight of 197.21 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-3-[(1Z)-3-hydroxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 143990844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).