1-butan-2-yl-4-fluoro-2-methoxy-5-methylbenzene;ethane

C14H23FO — CID 145090186

IUPAC1-butan-2-yl-4-fluoro-2-methoxy-5-methylbenzene;ethane
SMILESCC.CCC(C)c1cc(C)c(F)cc1OC
InChIInChI=1S/C12H17FO.C2H6/c1-5-8(2)10-6-9(3)11(13)7-12(10)14-4;1-2/h6-8H,5H2,1-4H3;1-2H3
InChIKeyAOWCHSWWYJPWCV-UHFFFAOYSA-N
MW226.33 g/mol
LogP4.68
Rot. Bonds3

About 1-butan-2-yl-4-fluoro-2-methoxy-5-methylbenzene;ethane

1-butan-2-yl-4-fluoro-2-methoxy-5-methylbenzene;ethane (PubChem CID 145090186) has the molecular formula C14H23FO and a molecular weight of 226.33 g/mol. Its IUPAC name is 1-butan-2-yl-4-fluoro-2-methoxy-5-methylbenzene;ethane.

Molecular Properties

Compound Name1-butan-2-yl-4-fluoro-2-methoxy-5-methylbenzene;ethane
PubChem CID145090186
Molecular FormulaC14H23FO
Molecular Weight226.33 g/mol
Exact Mass226.17
IUPAC Name1-butan-2-yl-4-fluoro-2-methoxy-5-methylbenzene;ethane
SMILESCC.CCC(C)c1cc(C)c(F)cc1OC
InChIInChI=1S/C12H17FO.C2H6/c1-5-8(2)10-6-9(3)11(13)7-12(10)14-4;1-2/h6-8H,5H2,1-4H3;1-2H3
InChIKeyAOWCHSWWYJPWCV-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.33
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
1-butan-2-yl-5-methoxy-2,4-dimethylbenzene
CID 144980692
1-(2-fluoro-4-methoxy-5-methylphenyl)ethanol
CID 84659572
4-butan-2-yl-2-fluoro-1-methoxybenzene
CID 126760207
1-fluoro-5-methoxy-2,4-di(propan-2-yl)benzene
CID 59409851
1-ethoxy-2,5-difluoro-4-methylbenzene
CID 58718803
1-butan-2-yl-2-fluoro-4-methylbenzene;ethane
CID 165138554
(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)-2-methylbutan-1-amine
CID 171214001
3-cyclopropyl-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117383658
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033
(1R)-1-(4,5-difluoro-2-methoxyphenyl)ethanamine
CID 55277831
1-(1-chloro-2-methylbutyl)-2-fluoro-4,5-dimethylbenzene
CID 130921221

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-fluoro-2-methoxy-5-methylbenzene;ethane?
The IUPAC name of 1-butan-2-yl-4-fluoro-2-methoxy-5-methylbenzene;ethane (CID 145090186) is 1-butan-2-yl-4-fluoro-2-methoxy-5-methylbenzene;ethane.
What is the SMILES notation for 1-butan-2-yl-4-fluoro-2-methoxy-5-methylbenzene;ethane?
The canonical SMILES for 1-butan-2-yl-4-fluoro-2-methoxy-5-methylbenzene;ethane is CC.CCC(C)c1cc(C)c(F)cc1OC.
What is the InChIKey of 1-butan-2-yl-4-fluoro-2-methoxy-5-methylbenzene;ethane?
The InChIKey is AOWCHSWWYJPWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO.C2H6/c1-5-8(2)10-6-9(3)11(13)7-12(10)14-4;1-2/h6-8H,5H2,1-4H3;1-2H3.
What are the key properties of 1-butan-2-yl-4-fluoro-2-methoxy-5-methylbenzene;ethane?
1-butan-2-yl-4-fluoro-2-methoxy-5-methylbenzene;ethane has a molecular weight of 226.33 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-fluoro-2-methoxy-5-methylbenzene;ethane is sourced from PubChem (CID 145090186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).