3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol

C18H19F3O3 — CID 148736390

IUPAC3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol
SMILESCCCCOc1ccc(-c2ccc(OCC)c(F)c2F)c(O)c1F
InChIInChI=1S/C18H19F3O3/c1-3-5-10-24-14-9-7-12(18(22)17(14)21)11-6-8-13(23-4-2)16(20)15(11)19/h6-9,22H,3-5,10H2,1-2H3
InChIKeyOBYXTBXJRGSGFK-UHFFFAOYSA-N
MW340.34 g/mol
LogP5.05
Rot. Bonds7

About 3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol

3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol (PubChem CID 148736390) has the molecular formula C18H19F3O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol.

Molecular Properties

Compound Name3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol
PubChem CID148736390
Molecular FormulaC18H19F3O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol
SMILESCCCCOc1ccc(-c2ccc(OCC)c(F)c2F)c(O)c1F
InChIInChI=1S/C18H19F3O3/c1-3-5-10-24-14-9-7-12(18(22)17(14)21)11-6-8-13(23-4-2)16(20)15(11)19/h6-9,22H,3-5,10H2,1-2H3
InChIKeyOBYXTBXJRGSGFK-UHFFFAOYSA-N
XLogP5.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.34
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-7-ethoxy-1,8-difluoro-9H-fluorene
CID 12067450
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene
CID 125478968
1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene
CID 153282559
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene
CID 125479169
1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene
CID 141293741
6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-[2-(oxolan-2-yl)ethyl]phenol
CID 134454116
1-butoxy-2,3-difluoro-4-methoxybenzene
CID 118933366
1-butoxy-2,3,4-trifluorobenzene
CID 53441447
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene
CID 158241991

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol?
The IUPAC name of 3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol (CID 148736390) is 3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol.
What is the SMILES notation for 3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol?
The canonical SMILES for 3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol is CCCCOc1ccc(-c2ccc(OCC)c(F)c2F)c(O)c1F.
What is the InChIKey of 3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol?
The InChIKey is OBYXTBXJRGSGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O3/c1-3-5-10-24-14-9-7-12(18(22)17(14)21)11-6-8-13(23-4-2)16(20)15(11)19/h6-9,22H,3-5,10H2,1-2H3.
What are the key properties of 3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol?
3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol has a molecular weight of 340.34 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol is sourced from PubChem (CID 148736390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).