(4aR,9aS)-6,7-difluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one

C16H18F2O — CID 54760271

IUPAC(4aR,9aS)-6,7-difluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one
SMILESCC1(C)CCC[C@@]2(C)c3cc(F)c(F)cc3C(=O)[C@@H]12
InChIInChI=1S/C16H18F2O/c1-15(2)5-4-6-16(3)10-8-12(18)11(17)7-9(10)13(19)14(15)16/h7-8,14H,4-6H2,1-3H3/t14-,16-/m0/s1
InChIKeyWNDCLGWGFOQKOX-HOCLYGCPSA-N
MW264.31 g/mol
LogP4.25
Rot. Bonds

About (4aR,9aS)-6,7-difluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one

(4aR,9aS)-6,7-difluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one (PubChem CID 54760271) has the molecular formula C16H18F2O and a molecular weight of 264.31 g/mol. Its IUPAC name is (4aR,9aS)-6,7-difluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one.

Molecular Properties

Compound Name(4aR,9aS)-6,7-difluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one
PubChem CID54760271
Molecular FormulaC16H18F2O
Molecular Weight264.31 g/mol
Exact Mass264.13
IUPAC Name(4aR,9aS)-6,7-difluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one
SMILESCC1(C)CCC[C@@]2(C)c3cc(F)c(F)cc3C(=O)[C@@H]12
InChIInChI=1S/C16H18F2O/c1-15(2)5-4-6-16(3)10-8-12(18)11(17)7-9(10)13(19)14(15)16/h7-8,14H,4-6H2,1-3H3/t14-,16-/m0/s1
InChIKeyWNDCLGWGFOQKOX-HOCLYGCPSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-6,7-difluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one?
The IUPAC name of (4aR,9aS)-6,7-difluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one (CID 54760271) is (4aR,9aS)-6,7-difluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one.
What is the SMILES notation for (4aR,9aS)-6,7-difluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one?
The canonical SMILES for (4aR,9aS)-6,7-difluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one is CC1(C)CCC[C@@]2(C)c3cc(F)c(F)cc3C(=O)[C@@H]12.
What is the InChIKey of (4aR,9aS)-6,7-difluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one?
The InChIKey is WNDCLGWGFOQKOX-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H18F2O/c1-15(2)5-4-6-16(3)10-8-12(18)11(17)7-9(10)13(19)14(15)16/h7-8,14H,4-6H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of (4aR,9aS)-6,7-difluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one?
(4aR,9aS)-6,7-difluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one has a molecular weight of 264.31 g/mol, XLogP of 4.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-6,7-difluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one is sourced from PubChem (CID 54760271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).