2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol

C17H12F8O2 — CID 162511487

IUPAC2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
SMILESCOc1cccc(C(O)(c2ccc(C(F)(F)F)cc2)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C17H12F8O2/c1-27-13-4-2-3-12(9-13)14(26,16(21,22)17(23,24)25)10-5-7-11(8-6-10)15(18,19)20/h2-9,26H,1H3
InChIKeyJDGGQEOSCOMHPH-UHFFFAOYSA-N
MW400.27 g/mol
LogP5.15
Rot. Bonds4

About 2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol

2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 162511487) has the molecular formula C17H12F8O2 and a molecular weight of 400.27 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID162511487
Molecular FormulaC17H12F8O2
Molecular Weight400.27 g/mol
Exact Mass400.07
IUPAC Name2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
SMILESCOc1cccc(C(O)(c2ccc(C(F)(F)F)cc2)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C17H12F8O2/c1-27-13-4-2-3-12(9-13)14(26,16(21,22)17(23,24)25)10-5-7-11(8-6-10)15(18,19)20/h2-9,26H,1H3
InChIKeyJDGGQEOSCOMHPH-UHFFFAOYSA-N
XLogP5.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.27
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)propan-1-ol
CID 162511470
2,2,3,3,3-pentafluoro-1-(4-methoxyphenyl)-1-(3-phenylphenyl)propan-1-ol
CID 166059803
2,2,3,3,3-pentafluoro-1-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 162511318
(2S)-1,1,1-trifluoro-2-(3-methoxyphenyl)propan-2-ol
CID 166750619
1-fluoro-1-(3-methoxyphenyl)ethanol
CID 174577353
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methoxybenzene
CID 91442545
1-methoxy-3-[4-(trifluoromethyl)phenyl]benzene
CID 14468002
1-methoxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene
CID 176900068
(2S,3S)-2,3-bis(3-methoxyphenyl)butane-2,3-diol
CID 101270093
1-(1,1-difluoroethyl)-3-methoxybenzene
CID 116841600
2,2,3,3,3-pentafluoro-1-(4-methoxyphenyl)-1-thiophen-3-ylpropan-1-ol
CID 162511625
1,3-difluoro-2-(3-methoxyphenyl)propan-2-ol
CID 102581302

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol (CID 162511487) is 2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol is COc1cccc(C(O)(c2ccc(C(F)(F)F)cc2)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is JDGGQEOSCOMHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F8O2/c1-27-13-4-2-3-12(9-13)14(26,16(21,22)17(23,24)25)10-5-7-11(8-6-10)15(18,19)20/h2-9,26H,1H3.
What are the key properties of 2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol?
2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 400.27 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 162511487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).