6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

C17H20F2O2 — CID 139838671

IUPAC6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESCOc1c(F)cc(C2CCC3CC(=O)CCC3C2)cc1F
InChIInChI=1S/C17H20F2O2/c1-21-17-15(18)8-13(9-16(17)19)11-2-3-12-7-14(20)5-4-10(12)6-11/h8-12H,2-7H2,1H3
InChIKeySWWZQHGAVKTBCF-UHFFFAOYSA-N
MW294.34 g/mol
LogP4.23
Rot. Bonds2

About 6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (PubChem CID 139838671) has the molecular formula C17H20F2O2 and a molecular weight of 294.34 g/mol. Its IUPAC name is 6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
PubChem CID139838671
Molecular FormulaC17H20F2O2
Molecular Weight294.34 g/mol
Exact Mass294.14
IUPAC Name6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESCOc1c(F)cc(C2CCC3CC(=O)CCC3C2)cc1F
InChIInChI=1S/C17H20F2O2/c1-21-17-15(18)8-13(9-16(17)19)11-2-3-12-7-14(20)5-4-10(12)6-11/h8-12H,2-7H2,1H3
InChIKeySWWZQHGAVKTBCF-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one with MolForge

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Related Compounds

2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384362
(4aS,8aR)-6-(4-bromophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 20808476
2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869134
2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864662
(2R,4aR,8aR)-2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808892
2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837498
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384304
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382930
5-(4,4-difluorocyclohexyl)-1,3-difluoro-2-methoxybenzene
CID 146572748
6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 67967191
8-fluoro-6-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 139865240
2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383610

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The IUPAC name of 6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (CID 139838671) is 6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.
What is the SMILES notation for 6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The canonical SMILES for 6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is COc1c(F)cc(C2CCC3CC(=O)CCC3C2)cc1F.
What is the InChIKey of 6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The InChIKey is SWWZQHGAVKTBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2O2/c1-21-17-15(18)8-13(9-16(17)19)11-2-3-12-7-14(20)5-4-10(12)6-11/h8-12H,2-7H2,1H3.
What are the key properties of 6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one has a molecular weight of 294.34 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is sourced from PubChem (CID 139838671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).