fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate

C13H17FO3 — CID 145013221

IUPACfluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate
SMILESCC(=O)OCC1CC1CO.Fc1ccccc1
InChIInChI=1S/C7H12O3.C6H5F/c1-5(9)10-4-7-2-6(7)3-8;7-6-4-2-1-3-5-6/h6-8H,2-4H2,1H3;1-5H
InChIKeyRYIHEYKSZZLEBN-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.00
Rot. Bonds3

About fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate

fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate (PubChem CID 145013221) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate.

Molecular Properties

Compound Namefluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate
PubChem CID145013221
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Namefluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate
SMILESCC(=O)OCC1CC1CO.Fc1ccccc1
InChIInChI=1S/C7H12O3.C6H5F/c1-5(9)10-4-7-2-6(7)3-8;7-6-4-2-1-3-5-6/h6-8H,2-4H2,1H3;1-5H
InChIKeyRYIHEYKSZZLEBN-UHFFFAOYSA-N
XLogP2.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl acetate
CID 134129812
[(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate
CID 11412792
(2-benzylazetidin-3-yl)methyl acetate
CID 70493150
[(1R,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-formylcyclobutyl]methyl acetate
CID 23255964
[(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate
CID 12030471
[(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate
CID 91930485
[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate
CID 71499927
[(1S,2S,3R,5S)-2-phenylmethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 11129110
fluorobenzene;propanoyl chloride
CID 161139565
[2-(acetyloxymethyl)-3-oxocyclobutyl]methyl acetate
CID 22467064
[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate
CID 15273291
[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate
CID 102300415

Frequently Asked Questions

What is the IUPAC name of fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate?
The IUPAC name of fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate (CID 145013221) is fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate.
What is the SMILES notation for fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate?
The canonical SMILES for fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate is CC(=O)OCC1CC1CO.Fc1ccccc1.
What is the InChIKey of fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate?
The InChIKey is RYIHEYKSZZLEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.C6H5F/c1-5(9)10-4-7-2-6(7)3-8;7-6-4-2-1-3-5-6/h6-8H,2-4H2,1H3;1-5H.
What are the key properties of fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate?
fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate has a molecular weight of 240.27 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate is sourced from PubChem (CID 145013221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).