1-[5-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-2-fluorophenyl]-5-hydroxy-5-methylhexan-2-one

C21H20Cl2F4O2 — CID 58459036

IUPAC1-[5-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-2-fluorophenyl]-5-hydroxy-5-methylhexan-2-one
SMILESCC(C)(O)CCC(=O)Cc1cc(Cc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1F
InChIInChI=1S/C21H20Cl2F4O2/c1-20(2,29)6-5-15(28)9-13-7-12(3-4-19(13)24)8-16-17(22)10-14(11-18(16)23)21(25,26)27/h3-4,7,10-11,29H,5-6,8-9H2,1-2H3
InChIKeyPOGGDXBFDZANCE-UHFFFAOYSA-N
MW451.29 g/mol
LogP6.40
Rot. Bonds7

About 1-[5-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-2-fluorophenyl]-5-hydroxy-5-methylhexan-2-one

1-[5-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-2-fluorophenyl]-5-hydroxy-5-methylhexan-2-one (PubChem CID 58459036) has the molecular formula C21H20Cl2F4O2 and a molecular weight of 451.29 g/mol. Its IUPAC name is 1-[5-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-2-fluorophenyl]-5-hydroxy-5-methylhexan-2-one.

Molecular Properties

Compound Name1-[5-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-2-fluorophenyl]-5-hydroxy-5-methylhexan-2-one
PubChem CID58459036
Molecular FormulaC21H20Cl2F4O2
Molecular Weight451.29 g/mol
Exact Mass450.08
IUPAC Name1-[5-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-2-fluorophenyl]-5-hydroxy-5-methylhexan-2-one
SMILESCC(C)(O)CCC(=O)Cc1cc(Cc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1F
InChIInChI=1S/C21H20Cl2F4O2/c1-20(2,29)6-5-15(28)9-13-7-12(3-4-19(13)24)8-16-17(22)10-14(11-18(16)23)21(25,26)27/h3-4,7,10-11,29H,5-6,8-9H2,1-2H3
InChIKeyPOGGDXBFDZANCE-UHFFFAOYSA-N
XLogP6.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.29
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-2-fluorophenyl]-5-hydroxy-5-methylhexan-2-one?
The IUPAC name of 1-[5-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-2-fluorophenyl]-5-hydroxy-5-methylhexan-2-one (CID 58459036) is 1-[5-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-2-fluorophenyl]-5-hydroxy-5-methylhexan-2-one.
What is the SMILES notation for 1-[5-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-2-fluorophenyl]-5-hydroxy-5-methylhexan-2-one?
The canonical SMILES for 1-[5-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-2-fluorophenyl]-5-hydroxy-5-methylhexan-2-one is CC(C)(O)CCC(=O)Cc1cc(Cc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1F.
What is the InChIKey of 1-[5-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-2-fluorophenyl]-5-hydroxy-5-methylhexan-2-one?
The InChIKey is POGGDXBFDZANCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F4O2/c1-20(2,29)6-5-15(28)9-13-7-12(3-4-19(13)24)8-16-17(22)10-14(11-18(16)23)21(25,26)27/h3-4,7,10-11,29H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[5-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-2-fluorophenyl]-5-hydroxy-5-methylhexan-2-one?
1-[5-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-2-fluorophenyl]-5-hydroxy-5-methylhexan-2-one has a molecular weight of 451.29 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-2-fluorophenyl]-5-hydroxy-5-methylhexan-2-one is sourced from PubChem (CID 58459036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).