1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluorophenyl)methoxy]propan-2-yl]benzene;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene

C24H22F4O3 — CID 67940217

IUPAC1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluorophenyl)methoxy]propan-2-yl]benzene;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
SMILESCCOc1ccc(C(COCc2ccc(F)cc2)C(F)(F)F)cc1.c1cc2cc(c1)O2
InChIInChI=1S/C18H18F4O2.C6H4O/c1-2-24-16-9-5-14(6-10-16)17(18(20,21)22)12-23-11-13-3-7-15(19)8-4-13;1-2-5-4-6(3-1)7-5/h3-10,17H,2,11-12H2,1H3;1-4H
InChIKeyKRWDEKSKOMSDTH-UHFFFAOYSA-N
MW434.43 g/mol
LogP6.88
Rot. Bonds7

About 1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluorophenyl)methoxy]propan-2-yl]benzene;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene

1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluorophenyl)methoxy]propan-2-yl]benzene;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene (PubChem CID 67940217) has the molecular formula C24H22F4O3 and a molecular weight of 434.43 g/mol. Its IUPAC name is 1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluorophenyl)methoxy]propan-2-yl]benzene;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene.

Molecular Properties

Compound Name1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluorophenyl)methoxy]propan-2-yl]benzene;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
PubChem CID67940217
Molecular FormulaC24H22F4O3
Molecular Weight434.43 g/mol
Exact Mass434.15
IUPAC Name1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluorophenyl)methoxy]propan-2-yl]benzene;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
SMILESCCOc1ccc(C(COCc2ccc(F)cc2)C(F)(F)F)cc1.c1cc2cc(c1)O2
InChIInChI=1S/C18H18F4O2.C6H4O/c1-2-24-16-9-5-14(6-10-16)17(18(20,21)22)12-23-11-13-3-7-15(19)8-4-13;1-2-5-4-6(3-1)7-5/h3-10,17H,2,11-12H2,1H3;1-4H
InChIKeyKRWDEKSKOMSDTH-UHFFFAOYSA-N
XLogP6.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.43
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethoxy-4-[1,1,1-trifluoro-3-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]propan-2-yl]benzene
CID 14580816
1-ethoxy-4-[(4-ethoxyphenyl)methoxymethyl]benzene
CID 123874930
ethane;1-ethoxy-4-fluorobenzene
CID 143106824
1-(diethoxymethyl)-3-[(4-fluorophenyl)methoxy]benzene
CID 146004732
1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene
CID 88526871
1-[(4-fluorophenyl)methoxy]butan-2-amine
CID 22448356
(2R)-1-[(4-fluorophenyl)methoxy]butan-2-amine
CID 95964424
4-ethoxy-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126125748
1-(4-ethoxyphenyl)-2-(3-fluorophenyl)ethanol
CID 61099189
(2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile
CID 67877867
(1R)-1-[4-[(4-fluorophenyl)methoxy]phenyl]ethanol
CID 63364366
1-(4-ethoxyphenyl)-2-(4-fluorophenyl)-2-methylpropan-1-ol
CID 64769720

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluorophenyl)methoxy]propan-2-yl]benzene;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
The IUPAC name of 1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluorophenyl)methoxy]propan-2-yl]benzene;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene (CID 67940217) is 1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluorophenyl)methoxy]propan-2-yl]benzene;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene.
What is the SMILES notation for 1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluorophenyl)methoxy]propan-2-yl]benzene;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
The canonical SMILES for 1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluorophenyl)methoxy]propan-2-yl]benzene;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene is CCOc1ccc(C(COCc2ccc(F)cc2)C(F)(F)F)cc1.c1cc2cc(c1)O2.
What is the InChIKey of 1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluorophenyl)methoxy]propan-2-yl]benzene;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
The InChIKey is KRWDEKSKOMSDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4O2.C6H4O/c1-2-24-16-9-5-14(6-10-16)17(18(20,21)22)12-23-11-13-3-7-15(19)8-4-13;1-2-5-4-6(3-1)7-5/h3-10,17H,2,11-12H2,1H3;1-4H.
What are the key properties of 1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluorophenyl)methoxy]propan-2-yl]benzene;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluorophenyl)methoxy]propan-2-yl]benzene;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene has a molecular weight of 434.43 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluorophenyl)methoxy]propan-2-yl]benzene;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene is sourced from PubChem (CID 67940217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).