(4aR,9aS)-5,6,7-trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one

C16H17F3O — CID 54760272

IUPAC(4aR,9aS)-5,6,7-trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one
SMILESCC1(C)CCC[C@@]2(C)c3c(cc(F)c(F)c3F)C(=O)[C@@H]12
InChIInChI=1S/C16H17F3O/c1-15(2)5-4-6-16(3)10-8(13(20)14(15)16)7-9(17)11(18)12(10)19/h7,14H,4-6H2,1-3H3/t14-,16-/m0/s1
InChIKeyMAEBFFFPVOSYRK-HOCLYGCPSA-N
MW282.30 g/mol
LogP4.38
Rot. Bonds

About (4aR,9aS)-5,6,7-trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one

(4aR,9aS)-5,6,7-trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one (PubChem CID 54760272) has the molecular formula C16H17F3O and a molecular weight of 282.30 g/mol. Its IUPAC name is (4aR,9aS)-5,6,7-trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one.

Molecular Properties

Compound Name(4aR,9aS)-5,6,7-trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one
PubChem CID54760272
Molecular FormulaC16H17F3O
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(4aR,9aS)-5,6,7-trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one
SMILESCC1(C)CCC[C@@]2(C)c3c(cc(F)c(F)c3F)C(=O)[C@@H]12
InChIInChI=1S/C16H17F3O/c1-15(2)5-4-6-16(3)10-8(13(20)14(15)16)7-9(17)11(18)12(10)19/h7,14H,4-6H2,1-3H3/t14-,16-/m0/s1
InChIKeyMAEBFFFPVOSYRK-HOCLYGCPSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (4aR,9aS)-5,6,7-trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one with MolForge

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Related Compounds

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CID 6732
Fluindione
CID 68942
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CID 61585
Fluorenone
CID 10241
Phantolide
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Traseolide
CID 50256
Ethanone, 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]-
CID 91696
1-Indanone, 3-phenyl-
CID 98146
2,3,3-Trimethylindanone
CID 10149036
2-Methylindanone
CID 249262
Fluindarol
CID 65587
6-Fluoro-2-methylindan-1-one
CID 11446522

Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-5,6,7-trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one?
The IUPAC name of (4aR,9aS)-5,6,7-trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one (CID 54760272) is (4aR,9aS)-5,6,7-trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one.
What is the SMILES notation for (4aR,9aS)-5,6,7-trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one?
The canonical SMILES for (4aR,9aS)-5,6,7-trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one is CC1(C)CCC[C@@]2(C)c3c(cc(F)c(F)c3F)C(=O)[C@@H]12.
What is the InChIKey of (4aR,9aS)-5,6,7-trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one?
The InChIKey is MAEBFFFPVOSYRK-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H17F3O/c1-15(2)5-4-6-16(3)10-8(13(20)14(15)16)7-9(17)11(18)12(10)19/h7,14H,4-6H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of (4aR,9aS)-5,6,7-trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one?
(4aR,9aS)-5,6,7-trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one has a molecular weight of 282.30 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-5,6,7-trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one is sourced from PubChem (CID 54760272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).