2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl methanesulfonate

C22H30FNO4S — CID 138694342

IUPAC2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl methanesulfonate
SMILESCC(C)(OCCOS(C)(=O)=O)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H30FNO4S/c1-22(2,27-14-15-28-29(3,25)26)21(23)18-24(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h4-13,21H,14-18H2,1-3H3
InChIKeyQGYMAZYGLKPJNC-UHFFFAOYSA-N
MW423.55 g/mol
LogP3.80
Rot. Bonds12

About 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl methanesulfonate

2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl methanesulfonate (PubChem CID 138694342) has the molecular formula C22H30FNO4S and a molecular weight of 423.55 g/mol. Its IUPAC name is 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl methanesulfonate
PubChem CID138694342
Molecular FormulaC22H30FNO4S
Molecular Weight423.55 g/mol
Exact Mass423.19
IUPAC Name2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl methanesulfonate
SMILESCC(C)(OCCOS(C)(=O)=O)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H30FNO4S/c1-22(2,27-14-15-28-29(3,25)26)21(23)18-24(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h4-13,21H,14-18H2,1-3H3
InChIKeyQGYMAZYGLKPJNC-UHFFFAOYSA-N
XLogP3.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethanol;N,N-dibenzyl-2-fluoro-3-methyl-3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]butan-1-amine;2-fluoro-3-methyl-3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]butan-1-amine;2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate
CID 159229703
3-(2-aminoethoxy)-N,N-dibenzyl-2-fluoro-3-methylbutan-1-amine
CID 138694639
tert-butyl N-[2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138694209
3-[3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropoxy]propanenitrile
CID 138694775
2-[benzyl(ethyl)amino]ethyl methanesulfonate
CID 87874420
2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118796291
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 162089156
1-(dibenzylamino)propane-2-sulfonic acid
CID 86077306
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
(2R)-N,N-dibenzyl-2-fluoro-3-phenylpropan-1-amine
CID 122216645
(2R)-3-(dibenzylamino)-1,1,1-trifluoropropan-2-ol
CID 1488046
2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate
CID 18464924

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl methanesulfonate?
The IUPAC name of 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl methanesulfonate (CID 138694342) is 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl methanesulfonate.
What is the SMILES notation for 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl methanesulfonate?
The canonical SMILES for 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl methanesulfonate is CC(C)(OCCOS(C)(=O)=O)C(F)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl methanesulfonate?
The InChIKey is QGYMAZYGLKPJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO4S/c1-22(2,27-14-15-28-29(3,25)26)21(23)18-24(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h4-13,21H,14-18H2,1-3H3.
What are the key properties of 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl methanesulfonate?
2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl methanesulfonate has a molecular weight of 423.55 g/mol, XLogP of 3.80, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl methanesulfonate is sourced from PubChem (CID 138694342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).