1-[5-[2-chloro-6-(trifluoromethoxy)phenyl]-2,3-dimethylphenyl]pentan-2-one

C20H20ClF3O2 — CID 146227517

IUPAC1-[5-[2-chloro-6-(trifluoromethoxy)phenyl]-2,3-dimethylphenyl]pentan-2-one
SMILESCCCC(=O)Cc1cc(-c2c(Cl)cccc2OC(F)(F)F)cc(C)c1C
InChIInChI=1S/C20H20ClF3O2/c1-4-6-16(25)11-14-10-15(9-12(2)13(14)3)19-17(21)7-5-8-18(19)26-20(22,23)24/h5,7-10H,4,6,11H2,1-3H3
InChIKeyLTJIHVSZUCNBRG-UHFFFAOYSA-N
MW384.83 g/mol
LogP6.43
Rot. Bonds6

About 1-[5-[2-chloro-6-(trifluoromethoxy)phenyl]-2,3-dimethylphenyl]pentan-2-one

1-[5-[2-chloro-6-(trifluoromethoxy)phenyl]-2,3-dimethylphenyl]pentan-2-one (PubChem CID 146227517) has the molecular formula C20H20ClF3O2 and a molecular weight of 384.83 g/mol. Its IUPAC name is 1-[5-[2-chloro-6-(trifluoromethoxy)phenyl]-2,3-dimethylphenyl]pentan-2-one.

Molecular Properties

Compound Name1-[5-[2-chloro-6-(trifluoromethoxy)phenyl]-2,3-dimethylphenyl]pentan-2-one
PubChem CID146227517
Molecular FormulaC20H20ClF3O2
Molecular Weight384.83 g/mol
Exact Mass384.11
IUPAC Name1-[5-[2-chloro-6-(trifluoromethoxy)phenyl]-2,3-dimethylphenyl]pentan-2-one
SMILESCCCC(=O)Cc1cc(-c2c(Cl)cccc2OC(F)(F)F)cc(C)c1C
InChIInChI=1S/C20H20ClF3O2/c1-4-6-16(25)11-14-10-15(9-12(2)13(14)3)19-17(21)7-5-8-18(19)26-20(22,23)24/h5,7-10H,4,6,11H2,1-3H3
InChIKeyLTJIHVSZUCNBRG-UHFFFAOYSA-N
XLogP6.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.83
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-chloro-6-(trifluoromethoxy)phenyl]-2,3-dimethylphenyl]pentan-2-one?
The IUPAC name of 1-[5-[2-chloro-6-(trifluoromethoxy)phenyl]-2,3-dimethylphenyl]pentan-2-one (CID 146227517) is 1-[5-[2-chloro-6-(trifluoromethoxy)phenyl]-2,3-dimethylphenyl]pentan-2-one.
What is the SMILES notation for 1-[5-[2-chloro-6-(trifluoromethoxy)phenyl]-2,3-dimethylphenyl]pentan-2-one?
The canonical SMILES for 1-[5-[2-chloro-6-(trifluoromethoxy)phenyl]-2,3-dimethylphenyl]pentan-2-one is CCCC(=O)Cc1cc(-c2c(Cl)cccc2OC(F)(F)F)cc(C)c1C.
What is the InChIKey of 1-[5-[2-chloro-6-(trifluoromethoxy)phenyl]-2,3-dimethylphenyl]pentan-2-one?
The InChIKey is LTJIHVSZUCNBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3O2/c1-4-6-16(25)11-14-10-15(9-12(2)13(14)3)19-17(21)7-5-8-18(19)26-20(22,23)24/h5,7-10H,4,6,11H2,1-3H3.
What are the key properties of 1-[5-[2-chloro-6-(trifluoromethoxy)phenyl]-2,3-dimethylphenyl]pentan-2-one?
1-[5-[2-chloro-6-(trifluoromethoxy)phenyl]-2,3-dimethylphenyl]pentan-2-one has a molecular weight of 384.83 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-chloro-6-(trifluoromethoxy)phenyl]-2,3-dimethylphenyl]pentan-2-one is sourced from PubChem (CID 146227517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).