2-[(4-butan-2-ylphenoxy)-methoxymethyl]-1,3-difluorobenzene

C18H20F2O2 — CID 176636669

IUPAC2-[(4-butan-2-ylphenoxy)-methoxymethyl]-1,3-difluorobenzene
SMILESCCC(C)c1ccc(OC(OC)c2c(F)cccc2F)cc1
InChIInChI=1S/C18H20F2O2/c1-4-12(2)13-8-10-14(11-9-13)22-18(21-3)17-15(19)6-5-7-16(17)20/h5-12,18H,4H2,1-3H3
InChIKeyZHVRPADHMKCWPB-UHFFFAOYSA-N
MW306.35 g/mol
LogP5.20
Rot. Bonds6

About 2-[(4-butan-2-ylphenoxy)-methoxymethyl]-1,3-difluorobenzene

2-[(4-butan-2-ylphenoxy)-methoxymethyl]-1,3-difluorobenzene (PubChem CID 176636669) has the molecular formula C18H20F2O2 and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenoxy)-methoxymethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenoxy)-methoxymethyl]-1,3-difluorobenzene
PubChem CID176636669
Molecular FormulaC18H20F2O2
Molecular Weight306.35 g/mol
Exact Mass306.14
IUPAC Name2-[(4-butan-2-ylphenoxy)-methoxymethyl]-1,3-difluorobenzene
SMILESCCC(C)c1ccc(OC(OC)c2c(F)cccc2F)cc1
InChIInChI=1S/C18H20F2O2/c1-4-12(2)13-8-10-14(11-9-13)22-18(21-3)17-15(19)6-5-7-16(17)20/h5-12,18H,4H2,1-3H3
InChIKeyZHVRPADHMKCWPB-UHFFFAOYSA-N
XLogP5.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.35
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-butan-2-ylphenoxy)-6-fluorophenyl]ethanamine
CID 107665361
2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65433869
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
2-butan-2-yl-1,3-difluorobenzene
CID 56605716
1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;methane
CID 162050346
1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene
CID 114560623
1-butan-2-yl-4-(1-phenylethoxy)benzene
CID 58079027
2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene
CID 63438382
1-butan-2-yl-4-(3,3-dimethylbutan-2-yloxy)benzene
CID 159159765
2-(4-butan-2-ylphenoxy)propan-1-ol
CID 54018787
2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene
CID 63441575
1-butan-2-yl-4-fluorobenzene
CID 11829648

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenoxy)-methoxymethyl]-1,3-difluorobenzene?
The IUPAC name of 2-[(4-butan-2-ylphenoxy)-methoxymethyl]-1,3-difluorobenzene (CID 176636669) is 2-[(4-butan-2-ylphenoxy)-methoxymethyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[(4-butan-2-ylphenoxy)-methoxymethyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[(4-butan-2-ylphenoxy)-methoxymethyl]-1,3-difluorobenzene is CCC(C)c1ccc(OC(OC)c2c(F)cccc2F)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenoxy)-methoxymethyl]-1,3-difluorobenzene?
The InChIKey is ZHVRPADHMKCWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2O2/c1-4-12(2)13-8-10-14(11-9-13)22-18(21-3)17-15(19)6-5-7-16(17)20/h5-12,18H,4H2,1-3H3.
What are the key properties of 2-[(4-butan-2-ylphenoxy)-methoxymethyl]-1,3-difluorobenzene?
2-[(4-butan-2-ylphenoxy)-methoxymethyl]-1,3-difluorobenzene has a molecular weight of 306.35 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenoxy)-methoxymethyl]-1,3-difluorobenzene is sourced from PubChem (CID 176636669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).