2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C19H25F3O2 — CID 139864996

IUPAC2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCOC1CCC2CC(c3ccc(OC(F)F)c(F)c3)CCC2C1
InChIInChI=1S/C19H25F3O2/c1-2-23-16-7-5-13-9-12(3-4-14(13)10-16)15-6-8-18(17(20)11-15)24-19(21)22/h6,8,11-14,16,19H,2-5,7,9-10H2,1H3
InChIKeyMTYYJYTXPIOZIY-UHFFFAOYSA-N
MW342.40 g/mol
LogP5.52
Rot. Bonds5

About 2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139864996) has the molecular formula C19H25F3O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139864996
Molecular FormulaC19H25F3O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCOC1CCC2CC(c3ccc(OC(F)F)c(F)c3)CCC2C1
InChIInChI=1S/C19H25F3O2/c1-2-23-16-7-5-13-9-12(3-4-14(13)10-16)15-6-8-18(17(20)11-15)24-19(21)22/h6,8,11-14,16,19H,2-5,7,9-10H2,1H3
InChIKeyMTYYJYTXPIOZIY-UHFFFAOYSA-N
XLogP5.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870176
(2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808919
1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 18659075
2-[4-[4-(difluoromethoxy)-3-fluorophenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 70229872
(2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808922
2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385149
2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865676
2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870302
2-[4-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868779
2-ethoxy-6-[3-fluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866305
2-(difluoromethoxy)-3-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383660
2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene
CID 139866316

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139864996) is 2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCOC1CCC2CC(c3ccc(OC(F)F)c(F)c3)CCC2C1.
What is the InChIKey of 2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is MTYYJYTXPIOZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O2/c1-2-23-16-7-5-13-9-12(3-4-14(13)10-16)15-6-8-18(17(20)11-15)24-19(21)22/h6,8,11-14,16,19H,2-5,7,9-10H2,1H3.
What are the key properties of 2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 342.40 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139864996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).