2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one

C16H12F4O2 — CID 154354047

IUPAC2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one
SMILESCC(F)C(=O)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12F4O2/c1-10(17)15(21)11-5-7-13(8-6-11)22-14-4-2-3-12(9-14)16(18,19)20/h2-10H,1H3
InChIKeySRFNQJRHRADDJG-UHFFFAOYSA-N
MW312.26 g/mol
LogP5.04
Rot. Bonds4

About 2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one

2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one (PubChem CID 154354047) has the molecular formula C16H12F4O2 and a molecular weight of 312.26 g/mol. Its IUPAC name is 2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one
PubChem CID154354047
Molecular FormulaC16H12F4O2
Molecular Weight312.26 g/mol
Exact Mass312.08
IUPAC Name2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one
SMILESCC(F)C(=O)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12F4O2/c1-10(17)15(21)11-5-7-13(8-6-11)22-14-4-2-3-12(9-14)16(18,19)20/h2-10H,1H3
InChIKeySRFNQJRHRADDJG-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.26
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
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ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
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[amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate
CID 118413748
2-cyano-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
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CID 71146552
(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258
[4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid
CID 142798495
4-(3-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
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3-[3-(trifluoromethyl)phenoxy]phenol
CID 15667768

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one?
The IUPAC name of 2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one (CID 154354047) is 2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one.
What is the SMILES notation for 2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one?
The canonical SMILES for 2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one is CC(F)C(=O)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one?
The InChIKey is SRFNQJRHRADDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4O2/c1-10(17)15(21)11-5-7-13(8-6-11)22-14-4-2-3-12(9-14)16(18,19)20/h2-10H,1H3.
What are the key properties of 2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one?
2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one has a molecular weight of 312.26 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one is sourced from PubChem (CID 154354047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).