1-[6-(4-fluorophenyl)-4,4,5-trimethyl-3,4a,5,6-tetrahydro-2H-quinolin-7-yl]ethanone

C20H24FNO — CID 91057443

IUPAC1-[6-(4-fluorophenyl)-4,4,5-trimethyl-3,4a,5,6-tetrahydro-2H-quinolin-7-yl]ethanone
SMILESCC(=O)C1=CC2=NCCC(C)(C)C2C(C)C1c1ccc(F)cc1
InChIInChI=1S/C20H24FNO/c1-12-18(14-5-7-15(21)8-6-14)16(13(2)23)11-17-19(12)20(3,4)9-10-22-17/h5-8,11-12,18-19H,9-10H2,1-4H3
InChIKeyRMBGTDBETQLMDM-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.56
Rot. Bonds2

About 1-[6-(4-fluorophenyl)-4,4,5-trimethyl-3,4a,5,6-tetrahydro-2H-quinolin-7-yl]ethanone

1-[6-(4-fluorophenyl)-4,4,5-trimethyl-3,4a,5,6-tetrahydro-2H-quinolin-7-yl]ethanone (PubChem CID 91057443) has the molecular formula C20H24FNO and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-[6-(4-fluorophenyl)-4,4,5-trimethyl-3,4a,5,6-tetrahydro-2H-quinolin-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-fluorophenyl)-4,4,5-trimethyl-3,4a,5,6-tetrahydro-2H-quinolin-7-yl]ethanone
PubChem CID91057443
Molecular FormulaC20H24FNO
Molecular Weight313.42 g/mol
Exact Mass313.18
IUPAC Name1-[6-(4-fluorophenyl)-4,4,5-trimethyl-3,4a,5,6-tetrahydro-2H-quinolin-7-yl]ethanone
SMILESCC(=O)C1=CC2=NCCC(C)(C)C2C(C)C1c1ccc(F)cc1
InChIInChI=1S/C20H24FNO/c1-12-18(14-5-7-15(21)8-6-14)16(13(2)23)11-17-19(12)20(3,4)9-10-22-17/h5-8,11-12,18-19H,9-10H2,1-4H3
InChIKeyRMBGTDBETQLMDM-UHFFFAOYSA-N
XLogP4.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluorophenyl)-4,4,5-trimethyl-3,4a,5,6-tetrahydro-2H-quinolin-7-yl]ethanone?
The IUPAC name of 1-[6-(4-fluorophenyl)-4,4,5-trimethyl-3,4a,5,6-tetrahydro-2H-quinolin-7-yl]ethanone (CID 91057443) is 1-[6-(4-fluorophenyl)-4,4,5-trimethyl-3,4a,5,6-tetrahydro-2H-quinolin-7-yl]ethanone.
What is the SMILES notation for 1-[6-(4-fluorophenyl)-4,4,5-trimethyl-3,4a,5,6-tetrahydro-2H-quinolin-7-yl]ethanone?
The canonical SMILES for 1-[6-(4-fluorophenyl)-4,4,5-trimethyl-3,4a,5,6-tetrahydro-2H-quinolin-7-yl]ethanone is CC(=O)C1=CC2=NCCC(C)(C)C2C(C)C1c1ccc(F)cc1.
What is the InChIKey of 1-[6-(4-fluorophenyl)-4,4,5-trimethyl-3,4a,5,6-tetrahydro-2H-quinolin-7-yl]ethanone?
The InChIKey is RMBGTDBETQLMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO/c1-12-18(14-5-7-15(21)8-6-14)16(13(2)23)11-17-19(12)20(3,4)9-10-22-17/h5-8,11-12,18-19H,9-10H2,1-4H3.
What are the key properties of 1-[6-(4-fluorophenyl)-4,4,5-trimethyl-3,4a,5,6-tetrahydro-2H-quinolin-7-yl]ethanone?
1-[6-(4-fluorophenyl)-4,4,5-trimethyl-3,4a,5,6-tetrahydro-2H-quinolin-7-yl]ethanone has a molecular weight of 313.42 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-fluorophenyl)-4,4,5-trimethyl-3,4a,5,6-tetrahydro-2H-quinolin-7-yl]ethanone is sourced from PubChem (CID 91057443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).