tert-butyl N-[1-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)ethyl]carbamate

C20H23BrFNO3 — CID 123311345

IUPACtert-butyl N-[1-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cc(F)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C20H23BrFNO3/c1-13(23-19(24)26-20(2,3)4)15-10-17(22)16(21)11-18(15)25-12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3,(H,23,24)
InChIKeyBLDCYVCJADNBDA-UHFFFAOYSA-N
MW424.31 g/mol
LogP5.75
Rot. Bonds5

About tert-butyl N-[1-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)ethyl]carbamate

tert-butyl N-[1-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)ethyl]carbamate (PubChem CID 123311345) has the molecular formula C20H23BrFNO3 and a molecular weight of 424.31 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)ethyl]carbamate
PubChem CID123311345
Molecular FormulaC20H23BrFNO3
Molecular Weight424.31 g/mol
Exact Mass423.08
IUPAC Nametert-butyl N-[1-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cc(F)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C20H23BrFNO3/c1-13(23-19(24)26-20(2,3)4)15-10-17(22)16(21)11-18(15)25-12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3,(H,23,24)
InChIKeyBLDCYVCJADNBDA-UHFFFAOYSA-N
XLogP5.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.31
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenoxy)butan-2-yl N-benzylcarbamate
CID 10948846
N-[[2-[(4-bromophenyl)methoxy]-5-fluorophenyl]methyl]-1-methylpiperidin-4-amine
CID 175567988
ethyl N-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate
CID 11161472
ethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate
CID 11163246
tert-butyl ((S)-2-(2-((R)-1-aminoethyl)-4-fluorophenoxy)propyl)carbamate
CID 124187492
tert-butyl N-[2-(4-fluorophenoxy)-1-phenylethyl]carbamate
CID 138971970
Tert-butyl (4-bromo-2-methoxybenzyl)carbamate
CID 121272741
tert-butyl N-[(E,1R)-5-phenoxy-1-phenylpent-3-enyl]carbamate
CID 134957076
tert-butyl N-[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 134966311
N-{5-bromo-2-[(4-fluorobenzyl)oxy]benzyl}-1-phenylethanamine
CID 2950554
N-[(1S)-1-[4-bromo-2-(3-hydroxypropoxy)phenyl]ethyl]-2-methylpropanamide
CID 124294362
(4-methoxyphenyl)methyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 19695036

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)ethyl]carbamate (CID 123311345) is tert-butyl N-[1-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1cc(F)c(Br)cc1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[1-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)ethyl]carbamate?
The InChIKey is BLDCYVCJADNBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFNO3/c1-13(23-19(24)26-20(2,3)4)15-10-17(22)16(21)11-18(15)25-12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl N-[1-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)ethyl]carbamate?
tert-butyl N-[1-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)ethyl]carbamate has a molecular weight of 424.31 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 123311345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).