benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate

C17H18FNO4 — CID 22245060

IUPACbenzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate
SMILESCOC(OC)c1ccc(NC(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C17H18FNO4/c1-21-16(22-2)14-9-8-13(10-15(14)18)19-17(20)23-11-12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3,(H,19,20)
InChIKeyRAIGQYFJBQZRGK-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.87
Rot. Bonds6

About benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate

benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate (PubChem CID 22245060) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate
PubChem CID22245060
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Namebenzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate
SMILESCOC(OC)c1ccc(NC(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C17H18FNO4/c1-21-16(22-2)14-9-8-13(10-15(14)18)19-17(20)23-11-12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3,(H,19,20)
InChIKeyRAIGQYFJBQZRGK-UHFFFAOYSA-N
XLogP3.87
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.87
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

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CID 125458336
benzyl N-(4-cyano-3-fluorophenyl)carbamate
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benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
CID 67154749
benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
CID 67225663
benzyl N-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]carbamate
CID 11232635
potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide
CID 163199251
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
benzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate
CID 22120504
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate?
The IUPAC name of benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate (CID 22245060) is benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate.
What is the SMILES notation for benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate?
The canonical SMILES for benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate is COC(OC)c1ccc(NC(=O)OCc2ccccc2)cc1F.
What is the InChIKey of benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate?
The InChIKey is RAIGQYFJBQZRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-21-16(22-2)14-9-8-13(10-15(14)18)19-17(20)23-11-12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3,(H,19,20).
What are the key properties of benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate?
benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate has a molecular weight of 319.33 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate is sourced from PubChem (CID 22245060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).