1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene

C24H21F5O3 — CID 19828146

IUPAC1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
SMILESCC(COCc1cccc(Oc2ccccc2)c1)(c1ccc(OC(F)(F)F)cc1)C(F)F
InChIInChI=1S/C24H21F5O3/c1-23(22(25)26,18-10-12-20(13-11-18)32-24(27,28)29)16-30-15-17-6-5-9-21(14-17)31-19-7-3-2-4-8-19/h2-14,22H,15-16H2,1H3
InChIKeyLUTFQSMYZJVIPS-UHFFFAOYSA-N
MW452.42 g/mol
LogP7.12
Rot. Bonds9

About 1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene

1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene (PubChem CID 19828146) has the molecular formula C24H21F5O3 and a molecular weight of 452.42 g/mol. Its IUPAC name is 1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
PubChem CID19828146
Molecular FormulaC24H21F5O3
Molecular Weight452.42 g/mol
Exact Mass452.14
IUPAC Name1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
SMILESCC(COCc1cccc(Oc2ccccc2)c1)(c1ccc(OC(F)(F)F)cc1)C(F)F
InChIInChI=1S/C24H21F5O3/c1-23(22(25)26,18-10-12-20(13-11-18)32-24(27,28)29)16-30-15-17-6-5-9-21(14-17)31-19-7-3-2-4-8-19/h2-14,22H,15-16H2,1H3
InChIKeyLUTFQSMYZJVIPS-UHFFFAOYSA-N
XLogP7.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
CID 14517006
1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 13194645
1-methoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 3067110
1-fluoro-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 14155770
1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene
CID 152671772
1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene
CID 54487108
2-bromo-1-methoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 139636498
2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid
CID 19972046
1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene
CID 88526871
1-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenyl]ethanone
CID 3067165
4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 23313970
1-[(Z)-but-2-en-2-yl]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 20840945

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene (CID 19828146) is 1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene is CC(COCc1cccc(Oc2ccccc2)c1)(c1ccc(OC(F)(F)F)cc1)C(F)F.
What is the InChIKey of 1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene?
The InChIKey is LUTFQSMYZJVIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5O3/c1-23(22(25)26,18-10-12-20(13-11-18)32-24(27,28)29)16-30-15-17-6-5-9-21(14-17)31-19-7-3-2-4-8-19/h2-14,22H,15-16H2,1H3.
What are the key properties of 1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene?
1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene has a molecular weight of 452.42 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 19828146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).