6-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-3-propyloxan-2-one

C15H15ClF4O2 — CID 18332047

IUPAC6-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-3-propyloxan-2-one
SMILESCCCC1CCC(c2cc(F)c(C(F)(F)F)c(Cl)c2)OC1=O
InChIInChI=1S/C15H15ClF4O2/c1-2-3-8-4-5-12(22-14(8)21)9-6-10(16)13(11(17)7-9)15(18,19)20/h6-8,12H,2-5H2,1H3
InChIKeyPXMNRGACEXIOMX-UHFFFAOYSA-N
MW338.73 g/mol
LogP5.29
Rot. Bonds3

About 6-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-3-propyloxan-2-one

6-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-3-propyloxan-2-one (PubChem CID 18332047) has the molecular formula C15H15ClF4O2 and a molecular weight of 338.73 g/mol. Its IUPAC name is 6-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-3-propyloxan-2-one.

Molecular Properties

Compound Name6-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-3-propyloxan-2-one
PubChem CID18332047
Molecular FormulaC15H15ClF4O2
Molecular Weight338.73 g/mol
Exact Mass338.07
IUPAC Name6-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-3-propyloxan-2-one
SMILESCCCC1CCC(c2cc(F)c(C(F)(F)F)c(Cl)c2)OC1=O
InChIInChI=1S/C15H15ClF4O2/c1-2-3-8-4-5-12(22-14(8)21)9-6-10(16)13(11(17)7-9)15(18,19)20/h6-8,12H,2-5H2,1H3
InChIKeyPXMNRGACEXIOMX-UHFFFAOYSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.73
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 18332045
CID 18332045
CID 18332046
CID 18332046
CID 18925976
CID 18925976
CID 18925981
CID 18925981
CID 46311317
CID 46311317
CID 53813302
CID 53813302
CID 66740540
CID 66740540
CID 86757645
CID 86757645
CID 86757646
CID 86757646
CID 90354091
CID 90354091
CID 90354119
CID 90354119
CID 91082241
CID 91082241

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-3-propyloxan-2-one?
The IUPAC name of 6-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-3-propyloxan-2-one (CID 18332047) is 6-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-3-propyloxan-2-one.
What is the SMILES notation for 6-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-3-propyloxan-2-one?
The canonical SMILES for 6-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-3-propyloxan-2-one is CCCC1CCC(c2cc(F)c(C(F)(F)F)c(Cl)c2)OC1=O.
What is the InChIKey of 6-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-3-propyloxan-2-one?
The InChIKey is PXMNRGACEXIOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF4O2/c1-2-3-8-4-5-12(22-14(8)21)9-6-10(16)13(11(17)7-9)15(18,19)20/h6-8,12H,2-5H2,1H3.
What are the key properties of 6-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-3-propyloxan-2-one?
6-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-3-propyloxan-2-one has a molecular weight of 338.73 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-3-propyloxan-2-one is sourced from PubChem (CID 18332047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).