tert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate

C19H26BrF2NO4 — CID 176514409

IUPACtert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(Br)ccc1OCC(F)F)C1CCOCC1
InChIInChI=1S/C19H26BrF2NO4/c1-19(2,3)27-18(24)23(15-6-8-25-9-7-15)11-13-10-14(20)4-5-16(13)26-12-17(21)22/h4-5,10,15,17H,6-9,11-12H2,1-3H3
InChIKeyPCAPAXAEHSQWKQ-UHFFFAOYSA-N
MW450.32 g/mol
LogP5.01
Rot. Bonds6

About tert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate

tert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate (PubChem CID 176514409) has the molecular formula C19H26BrF2NO4 and a molecular weight of 450.32 g/mol. Its IUPAC name is tert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate
PubChem CID176514409
Molecular FormulaC19H26BrF2NO4
Molecular Weight450.32 g/mol
Exact Mass449.10
IUPAC Nametert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(Br)ccc1OCC(F)F)C1CCOCC1
InChIInChI=1S/C19H26BrF2NO4/c1-19(2,3)27-18(24)23(15-6-8-25-9-7-15)11-13-10-14(20)4-5-16(13)26-12-17(21)22/h4-5,10,15,17H,6-9,11-12H2,1-3H3
InChIKeyPCAPAXAEHSQWKQ-UHFFFAOYSA-N
XLogP5.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.32
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate
CID 138985574
tert-butyl N-cyclohexyl-N-[[2-(2,2-difluoroethoxy)-5-ethenylphenyl]methyl]carbamate
CID 176514518
5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385098
N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]oxolan-3-amine
CID 176514402
tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 162340809
tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate
CID 138986267
tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate
CID 164572023
tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate
CID 165413612
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
tert-butyl N-(2-aminoethyl)-N-(oxan-4-yl)carbamate
CID 50986378
tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 162786554
1-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-4-methylpiperidine
CID 176514423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate?
The IUPAC name of tert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate (CID 176514409) is tert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate is CC(C)(C)OC(=O)N(Cc1cc(Br)ccc1OCC(F)F)C1CCOCC1.
What is the InChIKey of tert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate?
The InChIKey is PCAPAXAEHSQWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrF2NO4/c1-19(2,3)27-18(24)23(15-6-8-25-9-7-15)11-13-10-14(20)4-5-16(13)26-12-17(21)22/h4-5,10,15,17H,6-9,11-12H2,1-3H3.
What are the key properties of tert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate?
tert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate has a molecular weight of 450.32 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate is sourced from PubChem (CID 176514409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).