4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene

C26H25ClF4O2 — CID 14516999

IUPAC4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene
SMILESCC(C)(C)c1ccc(C(Cl)(COCc2ccc(F)c(Oc3ccccc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C26H25ClF4O2/c1-24(2,3)19-10-12-20(13-11-19)25(27,26(29,30)31)17-32-16-18-9-14-22(28)23(15-18)33-21-7-5-4-6-8-21/h4-15H,16-17H2,1-3H3
InChIKeyLMRHHIFDRZAYSW-UHFFFAOYSA-N
MW480.93 g/mol
LogP8.13
Rot. Bonds7

About 4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene

4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene (PubChem CID 14516999) has the molecular formula C26H25ClF4O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is 4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene.

Molecular Properties

Compound Name4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene
PubChem CID14516999
Molecular FormulaC26H25ClF4O2
Molecular Weight480.93 g/mol
Exact Mass480.15
IUPAC Name4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene
SMILESCC(C)(C)c1ccc(C(Cl)(COCc2ccc(F)c(Oc3ccccc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C26H25ClF4O2/c1-24(2,3)19-10-12-20(13-11-19)25(27,26(29,30)31)17-32-16-18-9-14-22(28)23(15-18)33-21-7-5-4-6-8-21/h4-15H,16-17H2,1-3H3
InChIKeyLMRHHIFDRZAYSW-UHFFFAOYSA-N
XLogP8.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.93
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-chloro-3,3,3-trifluoro-2-(4-fluorophenyl)propoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516994
1-fluoro-4-[[2-(4-iodophenyl)-2-methylpropoxy]methyl]-2-phenoxybenzene
CID 15582674
1-fluoro-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 14155770
1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene
CID 15582659
4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 15582662
2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol
CID 14516951
2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene
CID 70453848
1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 15582667
2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol
CID 139695064
4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 23313970
4-[[2-(4-ethoxyphenyl)-3,3,3-trifluoro-2-methoxypropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516985
1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
CID 14517006

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene?
The IUPAC name of 4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene (CID 14516999) is 4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene.
What is the SMILES notation for 4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene?
The canonical SMILES for 4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene is CC(C)(C)c1ccc(C(Cl)(COCc2ccc(F)c(Oc3ccccc3)c2)C(F)(F)F)cc1.
What is the InChIKey of 4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene?
The InChIKey is LMRHHIFDRZAYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF4O2/c1-24(2,3)19-10-12-20(13-11-19)25(27,26(29,30)31)17-32-16-18-9-14-22(28)23(15-18)33-21-7-5-4-6-8-21/h4-15H,16-17H2,1-3H3.
What are the key properties of 4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene?
4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene has a molecular weight of 480.93 g/mol, XLogP of 8.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene is sourced from PubChem (CID 14516999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).