(4aR)-7-(difluoromethylidene)-3,4,4a-trimethyl-1,2,3,4,5,6-hexahydronaphthalene

C14H20F2 — CID 70803524

IUPAC(4aR)-7-(difluoromethylidene)-3,4,4a-trimethyl-1,2,3,4,5,6-hexahydronaphthalene
SMILESCC1CCC2=CC(=C(F)F)CC[C@]2(C)C1C
InChIInChI=1S/C14H20F2/c1-9-4-5-12-8-11(13(15)16)6-7-14(12,3)10(9)2/h8-10H,4-7H2,1-3H3/t9?,10?,14-/m1/s1
InChIKeyXKCRPRBUUCGVPM-RPFQZYLTSA-N
MW226.31 g/mol
LogP4.93
Rot. Bonds

About (4aR)-7-(difluoromethylidene)-3,4,4a-trimethyl-1,2,3,4,5,6-hexahydronaphthalene

(4aR)-7-(difluoromethylidene)-3,4,4a-trimethyl-1,2,3,4,5,6-hexahydronaphthalene (PubChem CID 70803524) has the molecular formula C14H20F2 and a molecular weight of 226.31 g/mol. Its IUPAC name is (4aR)-7-(difluoromethylidene)-3,4,4a-trimethyl-1,2,3,4,5,6-hexahydronaphthalene.

Molecular Properties

Compound Name(4aR)-7-(difluoromethylidene)-3,4,4a-trimethyl-1,2,3,4,5,6-hexahydronaphthalene
PubChem CID70803524
Molecular FormulaC14H20F2
Molecular Weight226.31 g/mol
Exact Mass226.15
IUPAC Name(4aR)-7-(difluoromethylidene)-3,4,4a-trimethyl-1,2,3,4,5,6-hexahydronaphthalene
SMILESCC1CCC2=CC(=C(F)F)CC[C@]2(C)C1C
InChIInChI=1S/C14H20F2/c1-9-4-5-12-8-11(13(15)16)6-7-14(12,3)10(9)2/h8-10H,4-7H2,1-3H3/t9?,10?,14-/m1/s1
InChIKeyXKCRPRBUUCGVPM-RPFQZYLTSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.31
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (4aR)-7-(difluoromethylidene)-3,4,4a-trimethyl-1,2,3,4,5,6-hexahydronaphthalene?
The IUPAC name of (4aR)-7-(difluoromethylidene)-3,4,4a-trimethyl-1,2,3,4,5,6-hexahydronaphthalene (CID 70803524) is (4aR)-7-(difluoromethylidene)-3,4,4a-trimethyl-1,2,3,4,5,6-hexahydronaphthalene.
What is the SMILES notation for (4aR)-7-(difluoromethylidene)-3,4,4a-trimethyl-1,2,3,4,5,6-hexahydronaphthalene?
The canonical SMILES for (4aR)-7-(difluoromethylidene)-3,4,4a-trimethyl-1,2,3,4,5,6-hexahydronaphthalene is CC1CCC2=CC(=C(F)F)CC[C@]2(C)C1C.
What is the InChIKey of (4aR)-7-(difluoromethylidene)-3,4,4a-trimethyl-1,2,3,4,5,6-hexahydronaphthalene?
The InChIKey is XKCRPRBUUCGVPM-RPFQZYLTSA-N. The full InChI is InChI=1S/C14H20F2/c1-9-4-5-12-8-11(13(15)16)6-7-14(12,3)10(9)2/h8-10H,4-7H2,1-3H3/t9?,10?,14-/m1/s1.
What are the key properties of (4aR)-7-(difluoromethylidene)-3,4,4a-trimethyl-1,2,3,4,5,6-hexahydronaphthalene?
(4aR)-7-(difluoromethylidene)-3,4,4a-trimethyl-1,2,3,4,5,6-hexahydronaphthalene has a molecular weight of 226.31 g/mol, XLogP of 4.93, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-7-(difluoromethylidene)-3,4,4a-trimethyl-1,2,3,4,5,6-hexahydronaphthalene is sourced from PubChem (CID 70803524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).