[3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate

C11H13FO4 — CID 146606751

IUPAC[3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate
SMILESCOC(O)c1ccc(COC(C)=O)cc1F
InChIInChI=1S/C11H13FO4/c1-7(13)16-6-8-3-4-9(10(12)5-8)11(14)15-2/h3-5,11,14H,6H2,1-2H3
InChIKeyYGOZFSPWOAPJEE-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.53
Rot. Bonds4

About [3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate

[3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate (PubChem CID 146606751) has the molecular formula C11H13FO4 and a molecular weight of 228.22 g/mol. Its IUPAC name is [3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate
PubChem CID146606751
Molecular FormulaC11H13FO4
Molecular Weight228.22 g/mol
Exact Mass228.08
IUPAC Name[3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate
SMILESCOC(O)c1ccc(COC(C)=O)cc1F
InChIInChI=1S/C11H13FO4/c1-7(13)16-6-8-3-4-9(10(12)5-8)11(14)15-2/h3-5,11,14H,6H2,1-2H3
InChIKeyYGOZFSPWOAPJEE-UHFFFAOYSA-N
XLogP1.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-fluoro-3-hydroxyphenyl)methyl acetate
CID 130354561
(3-fluoro-4-methylsulfonylphenyl)methyl acetate
CID 151545058
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
(4-fluorophenyl)methyl acetate
CID 14793785
1-(dimethoxymethyl)-2-fluoro-4-(methoxymethyl)benzene
CID 118095666
(3-chloro-4-methylsulfanylphenyl)methyl acetate
CID 24820752
CID 90816966
CID 90816966
[4-[(4-ethylphenyl)methyl]-3-fluoro-5-hydroxyphenyl]methyl acetate
CID 68987644
methyl 2-[2-fluoro-4-(3-oxobutyl)phenyl]-2-(methylamino)acetate
CID 118699063
methyl 2-[4-(acetyloxymethyl)phenyl]acetate
CID 14793789
[3-(aminomethyl)phenyl]methyl acetate
CID 147642201
(3-fluoro-4-methoxyphenyl)methyl 2-aminoacetate
CID 94256668

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate?
The IUPAC name of [3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate (CID 146606751) is [3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate.
What is the SMILES notation for [3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate?
The canonical SMILES for [3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate is COC(O)c1ccc(COC(C)=O)cc1F.
What is the InChIKey of [3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate?
The InChIKey is YGOZFSPWOAPJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4/c1-7(13)16-6-8-3-4-9(10(12)5-8)11(14)15-2/h3-5,11,14H,6H2,1-2H3.
What are the key properties of [3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate?
[3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate has a molecular weight of 228.22 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate is sourced from PubChem (CID 146606751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).