(2R,4aS,6S,8aR)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C20H25F5O — CID 87862554

IUPAC(2R,4aS,6S,8aR)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCC[C@H]1CC[C@@H]2C[C@H](COc3c(F)c(F)c(F)c(F)c3F)CC[C@H]2C1
InChIInChI=1S/C20H25F5O/c1-2-3-11-4-6-14-9-12(5-7-13(14)8-11)10-26-20-18(24)16(22)15(21)17(23)19(20)25/h11-14H,2-10H2,1H3/t11-,12+,13-,14+/m0/s1
InChIKeyUURLRYYBXOBYFE-RFQIPJPRSA-N
MW376.41 g/mol
LogP6.39
Rot. Bonds5

About (2R,4aS,6S,8aR)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(2R,4aS,6S,8aR)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 87862554) has the molecular formula C20H25F5O and a molecular weight of 376.41 g/mol. Its IUPAC name is (2R,4aS,6S,8aR)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(2R,4aS,6S,8aR)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID87862554
Molecular FormulaC20H25F5O
Molecular Weight376.41 g/mol
Exact Mass376.18
IUPAC Name(2R,4aS,6S,8aR)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCC[C@H]1CC[C@@H]2C[C@H](COc3c(F)c(F)c(F)c(F)c3F)CC[C@H]2C1
InChIInChI=1S/C20H25F5O/c1-2-3-11-4-6-14-9-12(5-7-13(14)8-11)10-26-20-18(24)16(22)15(21)17(23)19(20)25/h11-14H,2-10H2,1H3/t11-,12+,13-,14+/m0/s1
InChIKeyUURLRYYBXOBYFE-RFQIPJPRSA-N
XLogP6.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67954958
2-[(4-ethyl-2,3-difluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967207
3-propylbicyclo[4.2.0]octane
CID 145186098
2-[4-[(2,3-difluoro-4-methylphenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967271
2-butyl-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967195
2-[(4-butoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967334
2-propyl-6-[4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866438
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967247
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967376
2-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967500
2-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967248
2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967561

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6S,8aR)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (2R,4aS,6S,8aR)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 87862554) is (2R,4aS,6S,8aR)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (2R,4aS,6S,8aR)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (2R,4aS,6S,8aR)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCC[C@H]1CC[C@@H]2C[C@H](COc3c(F)c(F)c(F)c(F)c3F)CC[C@H]2C1.
What is the InChIKey of (2R,4aS,6S,8aR)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is UURLRYYBXOBYFE-RFQIPJPRSA-N. The full InChI is InChI=1S/C20H25F5O/c1-2-3-11-4-6-14-9-12(5-7-13(14)8-11)10-26-20-18(24)16(22)15(21)17(23)19(20)25/h11-14H,2-10H2,1H3/t11-,12+,13-,14+/m0/s1.
What are the key properties of (2R,4aS,6S,8aR)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(2R,4aS,6S,8aR)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 376.41 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6S,8aR)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 87862554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).