benzyl N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]carbamate

C18H18BrF2NO3 — CID 146342831

IUPACbenzyl N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]carbamate
SMILESO=C(NC(CF)(CCO)c1cc(Br)ccc1F)OCc1ccccc1
InChIInChI=1S/C18H18BrF2NO3/c19-14-6-7-16(21)15(10-14)18(12-20,8-9-23)22-17(24)25-11-13-4-2-1-3-5-13/h1-7,10,23H,8-9,11-12H2,(H,22,24)
InChIKeySVHLBOPEFKZOCS-UHFFFAOYSA-N
MW414.25 g/mol
LogP4.06
Rot. Bonds7

About benzyl N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]carbamate

benzyl N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]carbamate (PubChem CID 146342831) has the molecular formula C18H18BrF2NO3 and a molecular weight of 414.25 g/mol. Its IUPAC name is benzyl N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]carbamate
PubChem CID146342831
Molecular FormulaC18H18BrF2NO3
Molecular Weight414.25 g/mol
Exact Mass413.04
IUPAC Namebenzyl N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]carbamate
SMILESO=C(NC(CF)(CCO)c1cc(Br)ccc1F)OCc1ccccc1
InChIInChI=1S/C18H18BrF2NO3/c19-14-6-7-16(21)15(10-14)18(12-20,8-9-23)22-17(24)25-11-13-4-2-1-3-5-13/h1-7,10,23H,8-9,11-12H2,(H,22,24)
InChIKeySVHLBOPEFKZOCS-UHFFFAOYSA-N
XLogP4.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide
CID 126733631
benzyl N-(5-bromo-2-fluorophenyl)carbamate
CID 58686891
benzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid
CID 158287877
benzyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472662
N-[2-(5-bromo-2-fluorophenyl)-1,3-dihydroxypropan-2-yl]-2-chloroacetamide
CID 66665606
benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
CID 58641875
benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate
CID 118336450
benzyl N-[3-[4-bromo-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171857066
benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472663
benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455
benzyl N-[(2R)-1-amino-4-fluoro-2-methylbutan-2-yl]carbamate
CID 129412141
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]carbamate?
The IUPAC name of benzyl N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]carbamate (CID 146342831) is benzyl N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]carbamate is O=C(NC(CF)(CCO)c1cc(Br)ccc1F)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]carbamate?
The InChIKey is SVHLBOPEFKZOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2NO3/c19-14-6-7-16(21)15(10-14)18(12-20,8-9-23)22-17(24)25-11-13-4-2-1-3-5-13/h1-7,10,23H,8-9,11-12H2,(H,22,24).
What are the key properties of benzyl N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]carbamate?
benzyl N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]carbamate has a molecular weight of 414.25 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 146342831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).