6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one

C20H21F3O — CID 71088785

IUPAC6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
SMILESCC(=O)CCCCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1C
InChIInChI=1S/C20H21F3O/c1-14-7-8-18(13-17(14)6-4-3-5-15(2)24)16-9-11-19(12-10-16)20(21,22)23/h7-13H,3-6H2,1-2H3
InChIKeyHTVPBHBGPXBJHG-UHFFFAOYSA-N
MW334.38 g/mol
LogP5.98
Rot. Bonds6

About 6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one

6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one (PubChem CID 71088785) has the molecular formula C20H21F3O and a molecular weight of 334.38 g/mol. Its IUPAC name is 6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one.

Molecular Properties

Compound Name6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
PubChem CID71088785
Molecular FormulaC20H21F3O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
SMILESCC(=O)CCCCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1C
InChIInChI=1S/C20H21F3O/c1-14-7-8-18(13-17(14)6-4-3-5-15(2)24)16-9-11-19(12-10-16)20(21,22)23/h7-13H,3-6H2,1-2H3
InChIKeyHTVPBHBGPXBJHG-UHFFFAOYSA-N
XLogP5.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.38
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one?
The IUPAC name of 6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one (CID 71088785) is 6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one.
What is the SMILES notation for 6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one?
The canonical SMILES for 6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one is CC(=O)CCCCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1C.
What is the InChIKey of 6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one?
The InChIKey is HTVPBHBGPXBJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O/c1-14-7-8-18(13-17(14)6-4-3-5-15(2)24)16-9-11-19(12-10-16)20(21,22)23/h7-13H,3-6H2,1-2H3.
What are the key properties of 6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one?
6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one has a molecular weight of 334.38 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one is sourced from PubChem (CID 71088785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).