1-fluoro-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene

C24H22F4O2 — CID 3067130

IUPAC1-fluoro-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene
SMILESCC(C)(COCc1cccc(Oc2ccc(F)cc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H22F4O2/c1-23(2,18-6-4-7-19(14-18)24(26,27)28)16-29-15-17-5-3-8-22(13-17)30-21-11-9-20(25)10-12-21/h3-14H,15-16H2,1-2H3
InChIKeyYIMUJRFEQSVXKZ-UHFFFAOYSA-N
MW418.43 g/mol
LogP7.13
Rot. Bonds7

About 1-fluoro-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene

1-fluoro-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene (PubChem CID 3067130) has the molecular formula C24H22F4O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is 1-fluoro-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene.

Molecular Properties

Compound Name1-fluoro-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene
PubChem CID3067130
Molecular FormulaC24H22F4O2
Molecular Weight418.43 g/mol
Exact Mass418.16
IUPAC Name1-fluoro-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene
SMILESCC(C)(COCc1cccc(Oc2ccc(F)cc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H22F4O2/c1-23(2,18-6-4-7-19(14-18)24(26,27)28)16-29-15-17-5-3-8-22(13-17)30-21-11-9-20(25)10-12-21/h3-14H,15-16H2,1-2H3
InChIKeyYIMUJRFEQSVXKZ-UHFFFAOYSA-N
XLogP7.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene?
The IUPAC name of 1-fluoro-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene (CID 3067130) is 1-fluoro-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene.
What is the SMILES notation for 1-fluoro-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene?
The canonical SMILES for 1-fluoro-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene is CC(C)(COCc1cccc(Oc2ccc(F)cc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-fluoro-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene?
The InChIKey is YIMUJRFEQSVXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4O2/c1-23(2,18-6-4-7-19(14-18)24(26,27)28)16-29-15-17-5-3-8-22(13-17)30-21-11-9-20(25)10-12-21/h3-14H,15-16H2,1-2H3.
What are the key properties of 1-fluoro-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene?
1-fluoro-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene has a molecular weight of 418.43 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene is sourced from PubChem (CID 3067130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).