1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one

C14H22FNO — CID 10776396

IUPAC1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1=NCCC2(F)CCCCC12
InChIInChI=1S/C14H22FNO/c1-13(2,3)12(17)11-10-6-4-5-7-14(10,15)8-9-16-11/h10H,4-9H2,1-3H3
InChIKeyJXDSMZWMMANKKM-UHFFFAOYSA-N
MW239.33 g/mol
LogP3.34
Rot. Bonds1

About 1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one

1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one (PubChem CID 10776396) has the molecular formula C14H22FNO and a molecular weight of 239.33 g/mol. Its IUPAC name is 1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one
PubChem CID10776396
Molecular FormulaC14H22FNO
Molecular Weight239.33 g/mol
Exact Mass239.17
IUPAC Name1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1=NCCC2(F)CCCCC12
InChIInChI=1S/C14H22FNO/c1-13(2,3)12(17)11-10-6-4-5-7-14(10,15)8-9-16-11/h10H,4-9H2,1-3H3
InChIKeyJXDSMZWMMANKKM-UHFFFAOYSA-N
XLogP3.34
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

(3aS,3bS,9aR,9bR,11aS)-6-(fluoromethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
CID 57093584
1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one
CID 135075822
7,7-Dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one
CID 54017108
5-Tert-butyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
CID 54027105
5-Methyl-5-propan-2-yl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
CID 54097487
1-(6-butyl-2,4,4-trimethyl-3,5-dihydro-2H-pyridin-5-yl)ethanone
CID 54291385
2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one
CID 91456149
1-ethyl-4a,5,6,7,8,8a-hexahydro-3H-isoquinolin-4-one
CID 117661646
2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one
CID 123481761
1-(4,5-Dimethyl-2,3,4,5,6,7,8,9-octahydroazecin-10-yl)propan-2-one
CID 123726120
3-methyl-4,4a,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 123792758
1-(2,3,4,4a,5,6,7,8-Octahydroquinolin-2-yl)ethanone
CID 141813964

Frequently Asked Questions

What is the IUPAC name of 1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one (CID 10776396) is 1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1=NCCC2(F)CCCCC12.
What is the InChIKey of 1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one?
The InChIKey is JXDSMZWMMANKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO/c1-13(2,3)12(17)11-10-6-4-5-7-14(10,15)8-9-16-11/h10H,4-9H2,1-3H3.
What are the key properties of 1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one?
1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one has a molecular weight of 239.33 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 10776396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).