1-[(E,2R)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]oxypropan-2-one

C14H15F3O2 — CID 11529153

IUPAC1-[(E,2R)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]oxypropan-2-one
SMILESCC(=O)CO[C@H](C)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2/c1-10(18)9-19-11(2)3-4-12-5-7-13(8-6-12)14(15,16)17/h3-8,11H,9H2,1-2H3/b4-3+/t11-/m1/s1
InChIKeyZAMSXYAQCJISMG-PGLGOXFNSA-N
MW272.27 g/mol
LogP3.71
Rot. Bonds5

About 1-[(E,2R)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]oxypropan-2-one

1-[(E,2R)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]oxypropan-2-one (PubChem CID 11529153) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 1-[(E,2R)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]oxypropan-2-one.

Molecular Properties

Compound Name1-[(E,2R)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]oxypropan-2-one
PubChem CID11529153
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name1-[(E,2R)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]oxypropan-2-one
SMILESCC(=O)CO[C@H](C)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2/c1-10(18)9-19-11(2)3-4-12-5-7-13(8-6-12)14(15,16)17/h3-8,11H,9H2,1-2H3/b4-3+/t11-/m1/s1
InChIKeyZAMSXYAQCJISMG-PGLGOXFNSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Propenoic acid, 3-[4-(trifluoromethyl)phenyl]-, ethyl ester
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(3-Ethoxy-3,3-difluoro-1-propenyl)benzene
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2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydropyran-6-one
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3-(Benzyloxy)-1,1,1-trifluorobutan-2-one
CID 119030901
2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxolane
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Acetic acid (1S,2E)-1-(trifluoromethyl)-3-phenyl-2-propenyl ester
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(E)-4-(4-fluorophenyl)but-3-en-2-yl acetate
CID 57412701
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712
ethyl (Z)-3-fluoro-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 101892578

Frequently Asked Questions

What is the IUPAC name of 1-[(E,2R)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]oxypropan-2-one?
The IUPAC name of 1-[(E,2R)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]oxypropan-2-one (CID 11529153) is 1-[(E,2R)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]oxypropan-2-one.
What is the SMILES notation for 1-[(E,2R)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]oxypropan-2-one?
The canonical SMILES for 1-[(E,2R)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]oxypropan-2-one is CC(=O)CO[C@H](C)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(E,2R)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]oxypropan-2-one?
The InChIKey is ZAMSXYAQCJISMG-PGLGOXFNSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-10(18)9-19-11(2)3-4-12-5-7-13(8-6-12)14(15,16)17/h3-8,11H,9H2,1-2H3/b4-3+/t11-/m1/s1.
What are the key properties of 1-[(E,2R)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]oxypropan-2-one?
1-[(E,2R)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]oxypropan-2-one has a molecular weight of 272.27 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,2R)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]oxypropan-2-one is sourced from PubChem (CID 11529153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).