1-(3-tert-butyl-4-fluoro-2-methoxyphenyl)ethanone

C13H17FO2 — CID 176614285

IUPAC1-(3-tert-butyl-4-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1c(C(C)=O)ccc(F)c1C(C)(C)C
InChIInChI=1S/C13H17FO2/c1-8(15)9-6-7-10(14)11(12(9)16-5)13(2,3)4/h6-7H,1-5H3
InChIKeyXZQUSCNUJCBINJ-UHFFFAOYSA-N
MW224.27 g/mol
LogP3.33
Rot. Bonds2

About 1-(3-tert-butyl-4-fluoro-2-methoxyphenyl)ethanone

1-(3-tert-butyl-4-fluoro-2-methoxyphenyl)ethanone (PubChem CID 176614285) has the molecular formula C13H17FO2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-fluoro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-4-fluoro-2-methoxyphenyl)ethanone
PubChem CID176614285
Molecular FormulaC13H17FO2
Molecular Weight224.27 g/mol
Exact Mass224.12
IUPAC Name1-(3-tert-butyl-4-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1c(C(C)=O)ccc(F)c1C(C)(C)C
InChIInChI=1S/C13H17FO2/c1-8(15)9-6-7-10(14)11(12(9)16-5)13(2,3)4/h6-7H,1-5H3
InChIKeyXZQUSCNUJCBINJ-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-fluoro-3-methoxyphenyl)ethanone
CID 171005543
4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile
CID 171031260
1-[2-methoxy-4-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171026183
1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 171005731
1-[4-(difluoromethyl)-3-fluoro-2-methoxyphenyl]ethanone
CID 131332582
1-(4-chloro-2,3-dimethoxyphenyl)ethanone
CID 84680566
1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171027885
1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 118827634
1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 171033840
1-(3-tert-butyl-5-chloro-2-methoxyphenyl)ethanone
CID 117354240
1-(3-fluoro-6-hydroxy-2-methoxyphenyl)ethanone
CID 14118953
1-(6-fluoro-2-methoxy-3-methylphenyl)ethanone
CID 84658393

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-fluoro-2-methoxyphenyl)ethanone?
The IUPAC name of 1-(3-tert-butyl-4-fluoro-2-methoxyphenyl)ethanone (CID 176614285) is 1-(3-tert-butyl-4-fluoro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-tert-butyl-4-fluoro-2-methoxyphenyl)ethanone?
The canonical SMILES for 1-(3-tert-butyl-4-fluoro-2-methoxyphenyl)ethanone is COc1c(C(C)=O)ccc(F)c1C(C)(C)C.
What is the InChIKey of 1-(3-tert-butyl-4-fluoro-2-methoxyphenyl)ethanone?
The InChIKey is XZQUSCNUJCBINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-8(15)9-6-7-10(14)11(12(9)16-5)13(2,3)4/h6-7H,1-5H3.
What are the key properties of 1-(3-tert-butyl-4-fluoro-2-methoxyphenyl)ethanone?
1-(3-tert-butyl-4-fluoro-2-methoxyphenyl)ethanone has a molecular weight of 224.27 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-fluoro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 176614285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).