(3S,3aR,7aS)-5,5-difluoro-3,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-4-one

C11H14F2O — CID 166959723

IUPAC(3S,3aR,7aS)-5,5-difluoro-3,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-4-one
SMILESCC1=CC(F)(F)C(=O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C11H14F2O/c1-6-3-4-8-7(2)5-11(12,13)10(14)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1
InChIKeyVRYLLUSVMVWBSA-NBEYISGCSA-N
MW200.23 g/mol
LogP2.81
Rot. Bonds

About (3S,3aR,7aS)-5,5-difluoro-3,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-4-one

(3S,3aR,7aS)-5,5-difluoro-3,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-4-one (PubChem CID 166959723) has the molecular formula C11H14F2O and a molecular weight of 200.23 g/mol. Its IUPAC name is (3S,3aR,7aS)-5,5-difluoro-3,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3S,3aR,7aS)-5,5-difluoro-3,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-4-one
PubChem CID166959723
Molecular FormulaC11H14F2O
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3S,3aR,7aS)-5,5-difluoro-3,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-4-one
SMILESCC1=CC(F)(F)C(=O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C11H14F2O/c1-6-3-4-8-7(2)5-11(12,13)10(14)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1
InChIKeyVRYLLUSVMVWBSA-NBEYISGCSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-5,5-difluoro-3,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The IUPAC name of (3S,3aR,7aS)-5,5-difluoro-3,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-4-one (CID 166959723) is (3S,3aR,7aS)-5,5-difluoro-3,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-4-one.
What is the SMILES notation for (3S,3aR,7aS)-5,5-difluoro-3,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The canonical SMILES for (3S,3aR,7aS)-5,5-difluoro-3,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-4-one is CC1=CC(F)(F)C(=O)[C@H]2[C@@H]1CC[C@@H]2C.
What is the InChIKey of (3S,3aR,7aS)-5,5-difluoro-3,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The InChIKey is VRYLLUSVMVWBSA-NBEYISGCSA-N. The full InChI is InChI=1S/C11H14F2O/c1-6-3-4-8-7(2)5-11(12,13)10(14)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1.
What are the key properties of (3S,3aR,7aS)-5,5-difluoro-3,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-4-one?
(3S,3aR,7aS)-5,5-difluoro-3,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-4-one has a molecular weight of 200.23 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-5,5-difluoro-3,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 166959723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).