4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one

C13H14ClF3O2 — CID 14350625

IUPAC4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)Cc1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C13H14ClF3O2/c1-8(18)12(2,3)7-9-4-5-10(14)11(6-9)19-13(15,16)17/h4-6H,7H2,1-3H3
InChIKeyXDGOHWORHYAGSX-UHFFFAOYSA-N
MW294.70 g/mol
LogP4.40
Rot. Bonds4

About 4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one

4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one (PubChem CID 14350625) has the molecular formula C13H14ClF3O2 and a molecular weight of 294.70 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one
PubChem CID14350625
Molecular FormulaC13H14ClF3O2
Molecular Weight294.70 g/mol
Exact Mass294.06
IUPAC Name4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)Cc1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C13H14ClF3O2/c1-8(18)12(2,3)7-9-4-5-10(14)11(6-9)19-13(15,16)17/h4-6H,7H2,1-3H3
InChIKeyXDGOHWORHYAGSX-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one (CID 14350625) is 4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one is CC(=O)C(C)(C)Cc1ccc(Cl)c(OC(F)(F)F)c1.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one?
The InChIKey is XDGOHWORHYAGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O2/c1-8(18)12(2,3)7-9-4-5-10(14)11(6-9)19-13(15,16)17/h4-6H,7H2,1-3H3.
What are the key properties of 4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one?
4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one has a molecular weight of 294.70 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 14350625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).