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2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane

C21H24F6O2 — CID 142813218

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane
SMILESCC.COc1ccc(F)cc1C(C)CC(O)(Cc1ccc(F)c(F)c1)C(F)(F)F
InChIInChI=1S/C19H18F6O2.C2H6/c1-11(14-8-13(20)4-6-17(14)27-2)9-18(26,19(23,24)25)10-12-3-5-15(21)16(22)7-12;1-2/h3-8,11,26H,9-10H2,1-2H3;1-2H3
InChIKeyJFQSIBPYCPOONS-UHFFFAOYSA-N
MW422.41 g/mol
LogP6.17
Rot. Bonds6

About 2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane

2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane (PubChem CID 142813218) has the molecular formula C21H24F6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane
PubChem CID142813218
Molecular FormulaC21H24F6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane
SMILESCC.COc1ccc(F)cc1C(C)CC(O)(Cc1ccc(F)c(F)c1)C(F)(F)F
InChIInChI=1S/C19H18F6O2.C2H6/c1-11(14-8-13(20)4-6-17(14)27-2)9-18(26,19(23,24)25)10-12-3-5-15(21)16(22)7-12;1-2/h3-8,11,26H,9-10H2,1-2H3;1-2H3
InChIKeyJFQSIBPYCPOONS-UHFFFAOYSA-N
XLogP6.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane (CID 142813218) is 2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane is CC.COc1ccc(F)cc1C(C)CC(O)(Cc1ccc(F)c(F)c1)C(F)(F)F.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane?
The InChIKey is JFQSIBPYCPOONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6O2.C2H6/c1-11(14-8-13(20)4-6-17(14)27-2)9-18(26,19(23,24)25)10-12-3-5-15(21)16(22)7-12;1-2/h3-8,11,26H,9-10H2,1-2H3;1-2H3.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane?
2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane has a molecular weight of 422.41 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane is sourced from PubChem (CID 142813218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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