(4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C18H25F — CID 20809252

IUPAC(4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCC1CC[C@@H]2C[C@H](c3cccc(F)c3)CC[C@@H]2C1
InChIInChI=1S/C18H25F/c1-2-13-6-7-16-11-17(9-8-15(16)10-13)14-4-3-5-18(19)12-14/h3-5,12-13,15-17H,2,6-11H2,1H3/t13?,15-,16-,17-/m1/s1
InChIKeyNIVODHWRXQUNRN-SDAGNLPFSA-N
MW260.40 g/mol
LogP5.54
Rot. Bonds2

About (4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809252) has the molecular formula C18H25F and a molecular weight of 260.40 g/mol. Its IUPAC name is (4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20809252
Molecular FormulaC18H25F
Molecular Weight260.40 g/mol
Exact Mass260.19
IUPAC Name(4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCC1CC[C@@H]2C[C@H](c3cccc(F)c3)CC[C@@H]2C1
InChIInChI=1S/C18H25F/c1-2-13-6-7-16-11-17(9-8-15(16)10-13)14-4-3-5-18(19)12-14/h3-5,12-13,15-17H,2,6-11H2,1H3/t13?,15-,16-,17-/m1/s1
InChIKeyNIVODHWRXQUNRN-SDAGNLPFSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.40
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809252) is (4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCC1CC[C@@H]2C[C@H](c3cccc(F)c3)CC[C@@H]2C1.
What is the InChIKey of (4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is NIVODHWRXQUNRN-SDAGNLPFSA-N. The full InChI is InChI=1S/C18H25F/c1-2-13-6-7-16-11-17(9-8-15(16)10-13)14-4-3-5-18(19)12-14/h3-5,12-13,15-17H,2,6-11H2,1H3/t13?,15-,16-,17-/m1/s1.
What are the key properties of (4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 260.40 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).