1-ethyl-6,7-difluoro-2,3,4,4a-tetrahydroquinolin-5-one

C11H13F2NO — CID 131720168

IUPAC1-ethyl-6,7-difluoro-2,3,4,4a-tetrahydroquinolin-5-one
SMILESCCN1CCCC2C(=O)C(F)=C(F)C=C21
InChIInChI=1S/C11H13F2NO/c1-2-14-5-3-4-7-9(14)6-8(12)10(13)11(7)15/h6-7H,2-5H2,1H3
InChIKeyBFTJWOGFDVJUDU-UHFFFAOYSA-N
MW213.23 g/mol
LogP2.34
Rot. Bonds1

About 1-ethyl-6,7-difluoro-2,3,4,4a-tetrahydroquinolin-5-one

1-ethyl-6,7-difluoro-2,3,4,4a-tetrahydroquinolin-5-one (PubChem CID 131720168) has the molecular formula C11H13F2NO and a molecular weight of 213.23 g/mol. Its IUPAC name is 1-ethyl-6,7-difluoro-2,3,4,4a-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name1-ethyl-6,7-difluoro-2,3,4,4a-tetrahydroquinolin-5-one
PubChem CID131720168
Molecular FormulaC11H13F2NO
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name1-ethyl-6,7-difluoro-2,3,4,4a-tetrahydroquinolin-5-one
SMILESCCN1CCCC2C(=O)C(F)=C(F)C=C21
InChIInChI=1S/C11H13F2NO/c1-2-14-5-3-4-7-9(14)6-8(12)10(13)11(7)15/h6-7H,2-5H2,1H3
InChIKeyBFTJWOGFDVJUDU-UHFFFAOYSA-N
XLogP2.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

(4aR)-4a-fluoro-1,2,3,4-tetrahydroquinolin-5-one
CID 134545185
1-Methyl-1,2,5,6,6a,10a-hexahydrobenzo[f]quinolizin-3-one
CID 67618319
1-Ethyl-2,3,4a,5-tetrahydroquinolin-4-one
CID 172713673
3-(4-Methylpiperidin-1-yl)cyclohex-2-en-1-one
CID 175269456
1-[1-[(3Z)-hepta-1,3-dien-2-yl]piperidin-3-yl]ethanone
CID 142813293

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,7-difluoro-2,3,4,4a-tetrahydroquinolin-5-one?
The IUPAC name of 1-ethyl-6,7-difluoro-2,3,4,4a-tetrahydroquinolin-5-one (CID 131720168) is 1-ethyl-6,7-difluoro-2,3,4,4a-tetrahydroquinolin-5-one.
What is the SMILES notation for 1-ethyl-6,7-difluoro-2,3,4,4a-tetrahydroquinolin-5-one?
The canonical SMILES for 1-ethyl-6,7-difluoro-2,3,4,4a-tetrahydroquinolin-5-one is CCN1CCCC2C(=O)C(F)=C(F)C=C21.
What is the InChIKey of 1-ethyl-6,7-difluoro-2,3,4,4a-tetrahydroquinolin-5-one?
The InChIKey is BFTJWOGFDVJUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO/c1-2-14-5-3-4-7-9(14)6-8(12)10(13)11(7)15/h6-7H,2-5H2,1H3.
What are the key properties of 1-ethyl-6,7-difluoro-2,3,4,4a-tetrahydroquinolin-5-one?
1-ethyl-6,7-difluoro-2,3,4,4a-tetrahydroquinolin-5-one has a molecular weight of 213.23 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,7-difluoro-2,3,4,4a-tetrahydroquinolin-5-one is sourced from PubChem (CID 131720168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).