1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one

C19H19F3O2 — CID 144977551

IUPAC1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccc(OCCCC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H19F3O2/c20-19(21,22)13-4-14-24-17-10-7-15(8-11-17)9-12-18(23)16-5-2-1-3-6-16/h1-3,5-8,10-11H,4,9,12-14H2
InChIKeyFNAZMORGYBBSFM-UHFFFAOYSA-N
MW336.35 g/mol
LogP5.22
Rot. Bonds8

About 1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one

1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one (PubChem CID 144977551) has the molecular formula C19H19F3O2 and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one
PubChem CID144977551
Molecular FormulaC19H19F3O2
Molecular Weight336.35 g/mol
Exact Mass336.13
IUPAC Name1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccc(OCCCC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H19F3O2/c20-19(21,22)13-4-14-24-17-10-7-15(8-11-17)9-12-18(23)16-5-2-1-3-6-16/h1-3,5-8,10-11H,4,9,12-14H2
InChIKeyFNAZMORGYBBSFM-UHFFFAOYSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.35
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-butylphenoxy)-1-phenylpropan-1-one
CID 116692186
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CID 105123323
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
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CID 82788697
4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193
[4-[(E)-3-oxo-3-(2-phenylethoxy)prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 163559377
1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one
CID 22949849
3-(4-pentoxyphenyl)-1-pyridin-3-ylpropan-1-one
CID 82185385
1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
CID 73346061
1-phenyl-3-(4-propanoylphenoxy)propan-1-one
CID 116692107

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one?
The IUPAC name of 1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one (CID 144977551) is 1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one?
The canonical SMILES for 1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one is O=C(CCc1ccc(OCCCC(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one?
The InChIKey is FNAZMORGYBBSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O2/c20-19(21,22)13-4-14-24-17-10-7-15(8-11-17)9-12-18(23)16-5-2-1-3-6-16/h1-3,5-8,10-11H,4,9,12-14H2.
What are the key properties of 1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one?
1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one has a molecular weight of 336.35 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one is sourced from PubChem (CID 144977551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).