[4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine

C9H10F9NO3 — CID 91256621

IUPAC[4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine
SMILESCOCc1ccc(OC(=O)NF)cc1.FF.FF.FF.FF
InChIInChI=1S/C9H10FNO3.4F2/c1-13-6-7-2-4-8(5-3-7)14-9(12)11-10;4*1-2/h2-5H,6H2,1H3,(H,11,12);;;;
InChIKeyHRHIBUXAHPUDKL-UHFFFAOYSA-N
MW351.17 g/mol
LogP5.17
Rot. Bonds3

About [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine

[4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine (PubChem CID 91256621) has the molecular formula C9H10F9NO3 and a molecular weight of 351.17 g/mol. Its IUPAC name is [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine.

Molecular Properties

Compound Name[4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine
PubChem CID91256621
Molecular FormulaC9H10F9NO3
Molecular Weight351.17 g/mol
Exact Mass351.05
IUPAC Name[4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine
SMILESCOCc1ccc(OC(=O)NF)cc1.FF.FF.FF.FF
InChIInChI=1S/C9H10FNO3.4F2/c1-13-6-7-2-4-8(5-3-7)14-9(12)11-10;4*1-2/h2-5H,6H2,1H3,(H,11,12);;;;
InChIKeyHRHIBUXAHPUDKL-UHFFFAOYSA-N
XLogP5.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.17
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

[4-(methoxymethyl)phenyl] N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate
CID 118595720
[4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate
CID 59205641
[4-(ethylcarbamoyl)phenyl] N-fluorocarbamate
CID 59335547
[4-(methoxymethyl)phenyl]methyl carbamate
CID 175563517
methyl 2-[4-(methoxymethyl)phenyl]-2-oxoacetate
CID 91655841
N'-(4-fluorobenzoyl)-4-(methoxymethyl)benzohydrazide
CID 8573769
methoxymethylbenzene;methyl acetate
CID 54330728
[4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate
CID 143947797
4-(methoxymethyl)-N-[2-(methylamino)ethyl]benzamide
CID 119503363
1-(methoxymethoxy)-4-(methoxymethyl)benzene
CID 59017141
tris[4-(methoxymethyl)phenyl] borate
CID 70231654
[4-(methoxymethyl)phenoxy]methanone;rhenium
CID 155685310

Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine?
The IUPAC name of [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine (CID 91256621) is [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine.
What is the SMILES notation for [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine?
The canonical SMILES for [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine is COCc1ccc(OC(=O)NF)cc1.FF.FF.FF.FF.
What is the InChIKey of [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine?
The InChIKey is HRHIBUXAHPUDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO3.4F2/c1-13-6-7-2-4-8(5-3-7)14-9(12)11-10;4*1-2/h2-5H,6H2,1H3,(H,11,12);;;;.
What are the key properties of [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine?
[4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine has a molecular weight of 351.17 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine is sourced from PubChem (CID 91256621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).