tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate

C17H25BrFNO3 — CID 175491921

IUPACtert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1c(OC(C)C)ccc(F)c1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrFNO3/c1-7-20(16(21)23-17(4,5)6)10-12-14(22-11(2)3)9-8-13(19)15(12)18/h8-9,11H,7,10H2,1-6H3
InChIKeyMYTAHKWETHMIOC-UHFFFAOYSA-N
MW390.29 g/mol
LogP5.13
Rot. Bonds5

About tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate

tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate (PubChem CID 175491921) has the molecular formula C17H25BrFNO3 and a molecular weight of 390.29 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate
PubChem CID175491921
Molecular FormulaC17H25BrFNO3
Molecular Weight390.29 g/mol
Exact Mass389.10
IUPAC Nametert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1c(OC(C)C)ccc(F)c1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrFNO3/c1-7-20(16(21)23-17(4,5)6)10-12-14(22-11(2)3)9-8-13(19)15(12)18/h8-9,11H,7,10H2,1-6H3
InChIKeyMYTAHKWETHMIOC-UHFFFAOYSA-N
XLogP5.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.29
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate
CID 168511317
4-(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)-3-methylbutan-2-amine
CID 156757492
tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate
CID 169493297
tert-butyl N-ethyl-N-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]carbamate
CID 21352990
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate
CID 142731266
tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-pentylcarbamate
CID 165413621
tert-butyl N-ethyl-N-(2-fluoropropyl)carbamate
CID 123629374
tert-butyl N-[[3-(1,1-difluoropropan-2-ylamino)phenyl]methyl]-N-ethylcarbamate
CID 107242545
tert-butyl N-ethyl-N-[[5-(hydroxymethyl)furan-2-yl]methyl]carbamate
CID 71262900
tert-butyl N-[[2-[(2,5-difluorobenzoyl)amino]phenyl]methyl]-N-ethylcarbamate
CID 55700706
tert-butyl N-ethyl-N-(2-methylbutyl)carbamate
CID 79470192
tert-butyl N-ethyl-N-[2-[1-(2-fluorophenyl)propan-2-ylamino]ethyl]carbamate
CID 107245256

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate (CID 175491921) is tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate is CCN(Cc1c(OC(C)C)ccc(F)c1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate?
The InChIKey is MYTAHKWETHMIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFNO3/c1-7-20(16(21)23-17(4,5)6)10-12-14(22-11(2)3)9-8-13(19)15(12)18/h8-9,11H,7,10H2,1-6H3.
What are the key properties of tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate?
tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate has a molecular weight of 390.29 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate is sourced from PubChem (CID 175491921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).