2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C17H21F3O — CID 139864662

IUPAC2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCOC1CCC2CC(c3cc(F)c(F)c(F)c3)CCC2C1
InChIInChI=1S/C17H21F3O/c1-21-14-5-4-10-6-11(2-3-12(10)7-14)13-8-15(18)17(20)16(19)9-13/h8-12,14H,2-7H2,1H3
InChIKeyHNWVFHFAPVRYIN-UHFFFAOYSA-N
MW298.35 g/mol
LogP4.80
Rot. Bonds2

About 2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139864662) has the molecular formula C17H21F3O and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139864662
Molecular FormulaC17H21F3O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCOC1CCC2CC(c3cc(F)c(F)c(F)c3)CCC2C1
InChIInChI=1S/C17H21F3O/c1-21-14-5-4-10-6-11(2-3-12(10)7-14)13-8-15(18)17(20)16(19)9-13/h8-12,14H,2-7H2,1H3
InChIKeyHNWVFHFAPVRYIN-UHFFFAOYSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864882
2-(3,5-dimethylbenzene-4-id-1-yl)-7-methoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;yttrium(3+)
CID 21032917
2-(3,5-dimethylbenzene-4-id-1-yl)-7-methoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;yttrium
CID 58650689
2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837354
2-(4-chloro-3,5-difluorophenyl)-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864864
7,8-difluoro-6-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 139864737
1,3-difluoro-5-(4-methoxycyclohexyl)benzene
CID 174716619
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865659
1,2-difluoro-4-(4-methoxycyclohexyl)benzene
CID 144809444
5-[4-(3-ethylcyclobutyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 67788915
6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 139838671

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139864662) is 2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is COC1CCC2CC(c3cc(F)c(F)c(F)c3)CCC2C1.
What is the InChIKey of 2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is HNWVFHFAPVRYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O/c1-21-14-5-4-10-6-11(2-3-12(10)7-14)13-8-15(18)17(20)16(19)9-13/h8-12,14H,2-7H2,1H3.
What are the key properties of 2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 298.35 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139864662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).