1-(3-fluoro-4-pentan-2-yloxyphenyl)ethanone

C13H17FO2 — CID 21105303

IUPAC1-(3-fluoro-4-pentan-2-yloxyphenyl)ethanone
SMILESCCCC(C)Oc1ccc(C(C)=O)cc1F
InChIInChI=1S/C13H17FO2/c1-4-5-9(2)16-13-7-6-11(10(3)15)8-12(13)14/h6-9H,4-5H2,1-3H3
InChIKeyJFWBSTIKKBHRRG-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.60
Rot. Bonds5

About 1-(3-fluoro-4-pentan-2-yloxyphenyl)ethanone

1-(3-fluoro-4-pentan-2-yloxyphenyl)ethanone (PubChem CID 21105303) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(3-fluoro-4-pentan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-pentan-2-yloxyphenyl)ethanone
PubChem CID21105303
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name1-(3-fluoro-4-pentan-2-yloxyphenyl)ethanone
SMILESCCCC(C)Oc1ccc(C(C)=O)cc1F
InChIInChI=1S/C13H17FO2/c1-4-5-9(2)16-13-7-6-11(10(3)15)8-12(13)14/h6-9H,4-5H2,1-3H3
InChIKeyJFWBSTIKKBHRRG-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-fluoro-4-(4-methoxybutan-2-yloxy)phenyl]ethanone
CID 115687961
1-[4-(1-ethoxypropan-2-yloxy)-3-fluorophenyl]ethanone
CID 103488725
2-(4-acetyl-2-fluorophenoxy)-N-propylpropanamide
CID 112699627
2-(4-acetyl-2-fluorophenoxy)-N-butylpropanamide
CID 115679511
pentan-2-yl 3,4-difluorobenzoate
CID 91716937
N-[(3-fluoro-4-pentan-2-yloxyphenyl)methyl]propan-2-amine
CID 107891159
N-[(3-fluoro-4-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 114013330
1-[3-fluoro-4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]phenyl]ethanone
CID 19967847
1-[3-fluoro-4-(4-propylphenoxy)phenyl]ethanone
CID 63532362
[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate
CID 14692481
[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate
CID 14692483
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-pentan-2-yloxyphenyl)ethanone?
The IUPAC name of 1-(3-fluoro-4-pentan-2-yloxyphenyl)ethanone (CID 21105303) is 1-(3-fluoro-4-pentan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-(3-fluoro-4-pentan-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-(3-fluoro-4-pentan-2-yloxyphenyl)ethanone is CCCC(C)Oc1ccc(C(C)=O)cc1F.
What is the InChIKey of 1-(3-fluoro-4-pentan-2-yloxyphenyl)ethanone?
The InChIKey is JFWBSTIKKBHRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-4-5-9(2)16-13-7-6-11(10(3)15)8-12(13)14/h6-9H,4-5H2,1-3H3.
What are the key properties of 1-(3-fluoro-4-pentan-2-yloxyphenyl)ethanone?
1-(3-fluoro-4-pentan-2-yloxyphenyl)ethanone has a molecular weight of 224.28 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-pentan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 21105303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).