3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one

C21H15Cl2F3O2 — CID 68520250

IUPAC3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one
SMILESCc1ccc(C(=O)CC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C21H15Cl2F3O2/c1-12-6-7-18(17-5-3-2-4-16(12)17)19(27)11-20(28,21(24,25)26)13-8-14(22)10-15(23)9-13/h2-10,28H,11H2,1H3
InChIKeyVBBITBSWERVBPB-UHFFFAOYSA-N
MW427.25 g/mol
LogP6.48
Rot. Bonds4

About 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one

3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one (PubChem CID 68520250) has the molecular formula C21H15Cl2F3O2 and a molecular weight of 427.25 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one
PubChem CID68520250
Molecular FormulaC21H15Cl2F3O2
Molecular Weight427.25 g/mol
Exact Mass426.04
IUPAC Name3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one
SMILESCc1ccc(C(=O)CC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C21H15Cl2F3O2/c1-12-6-7-18(17-5-3-2-4-16(12)17)19(27)11-20(28,21(24,25)26)13-8-14(22)10-15(23)9-13/h2-10,28H,11H2,1H3
InChIKeyVBBITBSWERVBPB-UHFFFAOYSA-N
XLogP6.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.25
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one?
The IUPAC name of 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one (CID 68520250) is 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one?
The canonical SMILES for 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one is Cc1ccc(C(=O)CC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)c2ccccc12.
What is the InChIKey of 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one?
The InChIKey is VBBITBSWERVBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3O2/c1-12-6-7-18(17-5-3-2-4-16(12)17)19(27)11-20(28,21(24,25)26)13-8-14(22)10-15(23)9-13/h2-10,28H,11H2,1H3.
What are the key properties of 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one?
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one has a molecular weight of 427.25 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one is sourced from PubChem (CID 68520250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).