1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one

C13H13F3O2 — CID 64503594

IUPAC1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1cccc(OC(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H13F3O2/c14-13(15,16)18-11-3-1-2-9(8-11)4-7-12(17)10-5-6-10/h1-3,8,10H,4-7H2
InChIKeyMKUHAAKWBVICNG-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.50
Rot. Bonds5

About 1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one

1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 64503594) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID64503594
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1cccc(OC(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H13F3O2/c14-13(15,16)18-11-3-1-2-9(8-11)4-7-12(17)10-5-6-10/h1-3,8,10H,4-7H2
InChIKeyMKUHAAKWBVICNG-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]ethanone
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2-[3-(trifluoromethoxy)phenyl]acetohydrazide
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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one (CID 64503594) is 1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one is O=C(CCc1cccc(OC(F)(F)F)c1)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is MKUHAAKWBVICNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2/c14-13(15,16)18-11-3-1-2-9(8-11)4-7-12(17)10-5-6-10/h1-3,8,10H,4-7H2.
What are the key properties of 1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one?
1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 258.24 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 64503594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).