3,3,3-trifluoro-2-methyl-1-phenanthren-3-ylpropan-1-one

C18H13F3O — CID 134252756

IUPAC3,3,3-trifluoro-2-methyl-1-phenanthren-3-ylpropan-1-one
SMILESCC(C(=O)c1ccc2ccc3ccccc3c2c1)C(F)(F)F
InChIInChI=1S/C18H13F3O/c1-11(18(19,20)21)17(22)14-9-8-13-7-6-12-4-2-3-5-15(12)16(13)10-14/h2-11H,1H3
InChIKeyQQFLSVOFDPLRCW-UHFFFAOYSA-N
MW302.30 g/mol
LogP5.37
Rot. Bonds2

About 3,3,3-trifluoro-2-methyl-1-phenanthren-3-ylpropan-1-one

3,3,3-trifluoro-2-methyl-1-phenanthren-3-ylpropan-1-one (PubChem CID 134252756) has the molecular formula C18H13F3O and a molecular weight of 302.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-1-phenanthren-3-ylpropan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-1-phenanthren-3-ylpropan-1-one
PubChem CID134252756
Molecular FormulaC18H13F3O
Molecular Weight302.30 g/mol
Exact Mass302.09
IUPAC Name3,3,3-trifluoro-2-methyl-1-phenanthren-3-ylpropan-1-one
SMILESCC(C(=O)c1ccc2ccc3ccccc3c2c1)C(F)(F)F
InChIInChI=1S/C18H13F3O/c1-11(18(19,20)21)17(22)14-9-8-13-7-6-12-4-2-3-5-15(12)16(13)10-14/h2-11H,1H3
InChIKeyQQFLSVOFDPLRCW-UHFFFAOYSA-N
XLogP5.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.30
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Anthraquinone
CID 6780
9,10-Phenanthrenedione
CID 6763
Anthrone
CID 7018
Tonalide
CID 89440
Benzanthrone
CID 6697
2-Acetylnaphthalene
CID 7122
Miltirone
CID 160142
2-Ethylanthraquinone
CID 6772
2-Methylanthraquinone
CID 6773
Phenalenone
CID 11050
1-Acetylnaphthalene
CID 13663
2-tert-Butylanthraquinone
CID 66532

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-1-phenanthren-3-ylpropan-1-one?
The IUPAC name of 3,3,3-trifluoro-2-methyl-1-phenanthren-3-ylpropan-1-one (CID 134252756) is 3,3,3-trifluoro-2-methyl-1-phenanthren-3-ylpropan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-1-phenanthren-3-ylpropan-1-one?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-1-phenanthren-3-ylpropan-1-one is CC(C(=O)c1ccc2ccc3ccccc3c2c1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-1-phenanthren-3-ylpropan-1-one?
The InChIKey is QQFLSVOFDPLRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O/c1-11(18(19,20)21)17(22)14-9-8-13-7-6-12-4-2-3-5-15(12)16(13)10-14/h2-11H,1H3.
What are the key properties of 3,3,3-trifluoro-2-methyl-1-phenanthren-3-ylpropan-1-one?
3,3,3-trifluoro-2-methyl-1-phenanthren-3-ylpropan-1-one has a molecular weight of 302.30 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-1-phenanthren-3-ylpropan-1-one is sourced from PubChem (CID 134252756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).