(4aS,9aS)-6,7-difluoro-4,4-dimethyl-2,3,4a,9a-tetrahydro-1H-fluoren-9-one

C15H16F2O — CID 123985709

IUPAC(4aS,9aS)-6,7-difluoro-4,4-dimethyl-2,3,4a,9a-tetrahydro-1H-fluoren-9-one
SMILESCC1(C)CCC[C@@H]2C(=O)c3cc(F)c(F)cc3[C@@H]21
InChIInChI=1S/C15H16F2O/c1-15(2)5-3-4-8-13(15)9-6-11(16)12(17)7-10(9)14(8)18/h6-8,13H,3-5H2,1-2H3/t8-,13+/m0/s1
InChIKeyDFNJDKXYPCNUPM-ISVAXAHUSA-N
MW250.29 g/mol
LogP4.07
Rot. Bonds

About (4aS,9aS)-6,7-difluoro-4,4-dimethyl-2,3,4a,9a-tetrahydro-1H-fluoren-9-one

(4aS,9aS)-6,7-difluoro-4,4-dimethyl-2,3,4a,9a-tetrahydro-1H-fluoren-9-one (PubChem CID 123985709) has the molecular formula C15H16F2O and a molecular weight of 250.29 g/mol. Its IUPAC name is (4aS,9aS)-6,7-difluoro-4,4-dimethyl-2,3,4a,9a-tetrahydro-1H-fluoren-9-one.

Molecular Properties

Compound Name(4aS,9aS)-6,7-difluoro-4,4-dimethyl-2,3,4a,9a-tetrahydro-1H-fluoren-9-one
PubChem CID123985709
Molecular FormulaC15H16F2O
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(4aS,9aS)-6,7-difluoro-4,4-dimethyl-2,3,4a,9a-tetrahydro-1H-fluoren-9-one
SMILESCC1(C)CCC[C@@H]2C(=O)c3cc(F)c(F)cc3[C@@H]21
InChIInChI=1S/C15H16F2O/c1-15(2)5-3-4-8-13(15)9-6-11(16)12(17)7-10(9)14(8)18/h6-8,13H,3-5H2,1-2H3/t8-,13+/m0/s1
InChIKeyDFNJDKXYPCNUPM-ISVAXAHUSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-6,7-difluoro-4,4-dimethyl-2,3,4a,9a-tetrahydro-1H-fluoren-9-one?
The IUPAC name of (4aS,9aS)-6,7-difluoro-4,4-dimethyl-2,3,4a,9a-tetrahydro-1H-fluoren-9-one (CID 123985709) is (4aS,9aS)-6,7-difluoro-4,4-dimethyl-2,3,4a,9a-tetrahydro-1H-fluoren-9-one.
What is the SMILES notation for (4aS,9aS)-6,7-difluoro-4,4-dimethyl-2,3,4a,9a-tetrahydro-1H-fluoren-9-one?
The canonical SMILES for (4aS,9aS)-6,7-difluoro-4,4-dimethyl-2,3,4a,9a-tetrahydro-1H-fluoren-9-one is CC1(C)CCC[C@@H]2C(=O)c3cc(F)c(F)cc3[C@@H]21.
What is the InChIKey of (4aS,9aS)-6,7-difluoro-4,4-dimethyl-2,3,4a,9a-tetrahydro-1H-fluoren-9-one?
The InChIKey is DFNJDKXYPCNUPM-ISVAXAHUSA-N. The full InChI is InChI=1S/C15H16F2O/c1-15(2)5-3-4-8-13(15)9-6-11(16)12(17)7-10(9)14(8)18/h6-8,13H,3-5H2,1-2H3/t8-,13+/m0/s1.
What are the key properties of (4aS,9aS)-6,7-difluoro-4,4-dimethyl-2,3,4a,9a-tetrahydro-1H-fluoren-9-one?
(4aS,9aS)-6,7-difluoro-4,4-dimethyl-2,3,4a,9a-tetrahydro-1H-fluoren-9-one has a molecular weight of 250.29 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-6,7-difluoro-4,4-dimethyl-2,3,4a,9a-tetrahydro-1H-fluoren-9-one is sourced from PubChem (CID 123985709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).