(4aR)-7-(difluoromethylidene)-4a-methyl-3,4-di(propan-2-yl)-1,2,3,4,5,6-hexahydronaphthalene

C18H28F2 — CID 59842295

IUPAC(4aR)-7-(difluoromethylidene)-4a-methyl-3,4-di(propan-2-yl)-1,2,3,4,5,6-hexahydronaphthalene
SMILESCC(C)C1CCC2=CC(=C(F)F)CC[C@]2(C)C1C(C)C
InChIInChI=1S/C18H28F2/c1-11(2)15-7-6-14-10-13(17(19)20)8-9-18(14,5)16(15)12(3)4/h10-12,15-16H,6-9H2,1-5H3/t15?,16?,18-/m0/s1
InChIKeyHUORAQCLPSUJOZ-HTWSVDAQSA-N
MW282.42 g/mol
LogP6.20
Rot. Bonds2

About (4aR)-7-(difluoromethylidene)-4a-methyl-3,4-di(propan-2-yl)-1,2,3,4,5,6-hexahydronaphthalene

(4aR)-7-(difluoromethylidene)-4a-methyl-3,4-di(propan-2-yl)-1,2,3,4,5,6-hexahydronaphthalene (PubChem CID 59842295) has the molecular formula C18H28F2 and a molecular weight of 282.42 g/mol. Its IUPAC name is (4aR)-7-(difluoromethylidene)-4a-methyl-3,4-di(propan-2-yl)-1,2,3,4,5,6-hexahydronaphthalene.

Molecular Properties

Compound Name(4aR)-7-(difluoromethylidene)-4a-methyl-3,4-di(propan-2-yl)-1,2,3,4,5,6-hexahydronaphthalene
PubChem CID59842295
Molecular FormulaC18H28F2
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(4aR)-7-(difluoromethylidene)-4a-methyl-3,4-di(propan-2-yl)-1,2,3,4,5,6-hexahydronaphthalene
SMILESCC(C)C1CCC2=CC(=C(F)F)CC[C@]2(C)C1C(C)C
InChIInChI=1S/C18H28F2/c1-11(2)15-7-6-14-10-13(17(19)20)8-9-18(14,5)16(15)12(3)4/h10-12,15-16H,6-9H2,1-5H3/t15?,16?,18-/m0/s1
InChIKeyHUORAQCLPSUJOZ-HTWSVDAQSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.42
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Abieta-7,13-diene
CID 443470
(4aS,10aS)-1,2,3,4,4a,5,6,9,10,10a-Decahydro-1,1,4a-trimethyl-7-(1-methylethyl)phenanthrene
CID 443473
Drima-7,9-diene
CID 6429215
phenanthrene, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS,4bR,10aS)-
CID 14241160
(4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene
CID 25202892
(-)-Selina-5,7(11)-diene
CID 21580501
(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5-tetrahydro-1H-naphthalene
CID 6428387
(4S,4aR,8aS)-5,8a-dimethyl-4-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 21579271
Labda-7,13(16),14-triene
CID 129626738
(4aR,4bS,10aR)-7-isopropyl-1,1,4a-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene
CID 479912
(+)-Eudesma-5,7(11)-diene
CID 6428860
Rulepidadiene B
CID 15385764

Frequently Asked Questions

What is the IUPAC name of (4aR)-7-(difluoromethylidene)-4a-methyl-3,4-di(propan-2-yl)-1,2,3,4,5,6-hexahydronaphthalene?
The IUPAC name of (4aR)-7-(difluoromethylidene)-4a-methyl-3,4-di(propan-2-yl)-1,2,3,4,5,6-hexahydronaphthalene (CID 59842295) is (4aR)-7-(difluoromethylidene)-4a-methyl-3,4-di(propan-2-yl)-1,2,3,4,5,6-hexahydronaphthalene.
What is the SMILES notation for (4aR)-7-(difluoromethylidene)-4a-methyl-3,4-di(propan-2-yl)-1,2,3,4,5,6-hexahydronaphthalene?
The canonical SMILES for (4aR)-7-(difluoromethylidene)-4a-methyl-3,4-di(propan-2-yl)-1,2,3,4,5,6-hexahydronaphthalene is CC(C)C1CCC2=CC(=C(F)F)CC[C@]2(C)C1C(C)C.
What is the InChIKey of (4aR)-7-(difluoromethylidene)-4a-methyl-3,4-di(propan-2-yl)-1,2,3,4,5,6-hexahydronaphthalene?
The InChIKey is HUORAQCLPSUJOZ-HTWSVDAQSA-N. The full InChI is InChI=1S/C18H28F2/c1-11(2)15-7-6-14-10-13(17(19)20)8-9-18(14,5)16(15)12(3)4/h10-12,15-16H,6-9H2,1-5H3/t15?,16?,18-/m0/s1.
What are the key properties of (4aR)-7-(difluoromethylidene)-4a-methyl-3,4-di(propan-2-yl)-1,2,3,4,5,6-hexahydronaphthalene?
(4aR)-7-(difluoromethylidene)-4a-methyl-3,4-di(propan-2-yl)-1,2,3,4,5,6-hexahydronaphthalene has a molecular weight of 282.42 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-7-(difluoromethylidene)-4a-methyl-3,4-di(propan-2-yl)-1,2,3,4,5,6-hexahydronaphthalene is sourced from PubChem (CID 59842295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).