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

C23H17ClF6O3 — CID 14517006

IUPAC1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(C(Cl)(COCc2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C23H17ClF6O3/c24-21(22(25,26)27,17-9-11-19(12-10-17)33-23(28,29)30)15-31-14-16-5-4-8-20(13-16)32-18-6-2-1-3-7-18/h1-13H,14-15H2
InChIKeyPAIVILBJZHBYST-UHFFFAOYSA-N
MW490.83 g/mol
LogP7.59
Rot. Bonds8

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

1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene (PubChem CID 14517006) has the molecular formula C23H17ClF6O3 and a molecular weight of 490.83 g/mol. Its IUPAC name is 1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
PubChem CID14517006
Molecular FormulaC23H17ClF6O3
Molecular Weight490.83 g/mol
Exact Mass490.08
IUPAC Name1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(C(Cl)(COCc2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C23H17ClF6O3/c24-21(22(25,26)27,17-9-11-19(12-10-17)33-23(28,29)30)15-31-14-16-5-4-8-20(13-16)32-18-6-2-1-3-7-18/h1-13H,14-15H2
InChIKeyPAIVILBJZHBYST-UHFFFAOYSA-N
XLogP7.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.83
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
CID 19828146
5-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-1,3-benzodioxole
CID 14517012
4-[[2-chloro-3,3,3-trifluoro-2-(4-fluorophenyl)propoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516994
4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516999
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-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene
CID 88526871
3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-ol
CID 14516963
1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene
CID 54487108
2-chloro-1-ethoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 3067183
1-phenylmethoxy-3-[3-(trifluoromethoxy)phenoxy]benzene
CID 20738781

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene (CID 14517006) is 1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene is FC(F)(F)Oc1ccc(C(Cl)(COCc2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1.
What is the InChIKey of 1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene?
The InChIKey is PAIVILBJZHBYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF6O3/c24-21(22(25,26)27,17-9-11-19(12-10-17)33-23(28,29)30)15-31-14-16-5-4-8-20(13-16)32-18-6-2-1-3-7-18/h1-13H,14-15H2.
What are the key properties of 1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene?
1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene has a molecular weight of 490.83 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 14517006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).