tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)phenyl]methoxy]propyl]-N-methylcarbamate

C22H27BrFNO3 — CID 138734294

IUPACtert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)phenyl]methoxy]propyl]-N-methylcarbamate
SMILESCN(CCCOCc1ccccc1-c1ccc(Br)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27BrFNO3/c1-22(2,3)28-21(26)25(4)12-7-13-27-15-17-8-5-6-9-18(17)16-10-11-19(23)20(24)14-16/h5-6,8-11,14H,7,12-13,15H2,1-4H3
InChIKeyJWNCNXOMWJKBCR-UHFFFAOYSA-N
MW452.36 g/mol
LogP6.03
Rot. Bonds7

About tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)phenyl]methoxy]propyl]-N-methylcarbamate

tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)phenyl]methoxy]propyl]-N-methylcarbamate (PubChem CID 138734294) has the molecular formula C22H27BrFNO3 and a molecular weight of 452.36 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)phenyl]methoxy]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)phenyl]methoxy]propyl]-N-methylcarbamate
PubChem CID138734294
Molecular FormulaC22H27BrFNO3
Molecular Weight452.36 g/mol
Exact Mass451.12
IUPAC Nametert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)phenyl]methoxy]propyl]-N-methylcarbamate
SMILESCN(CCCOCc1ccccc1-c1ccc(Br)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27BrFNO3/c1-22(2,3)28-21(26)25(4)12-7-13-27-15-17-8-5-6-9-18(17)16-10-11-19(23)20(24)14-16/h5-6,8-11,14H,7,12-13,15H2,1-4H3
InChIKeyJWNCNXOMWJKBCR-UHFFFAOYSA-N
XLogP6.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.36
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4-bromo-3-fluorophenoxy)ethyl]-N-methylcarbamate
CID 139317833
tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate
CID 172890587
tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 162438476
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-N-methylcarbamate
CID 59846673
tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate
CID 91391747
3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
CID 166174882
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
tert-butyl N-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propyl]-N-methylcarbamate
CID 146598924
tert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate
CID 10598289
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 170083563
tert-butyl N-[3-(2-isocyanoethoxy)propyl]-N-methylcarbamate
CID 165383523

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)phenyl]methoxy]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)phenyl]methoxy]propyl]-N-methylcarbamate (CID 138734294) is tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)phenyl]methoxy]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)phenyl]methoxy]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)phenyl]methoxy]propyl]-N-methylcarbamate is CN(CCCOCc1ccccc1-c1ccc(Br)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)phenyl]methoxy]propyl]-N-methylcarbamate?
The InChIKey is JWNCNXOMWJKBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrFNO3/c1-22(2,3)28-21(26)25(4)12-7-13-27-15-17-8-5-6-9-18(17)16-10-11-19(23)20(24)14-16/h5-6,8-11,14H,7,12-13,15H2,1-4H3.
What are the key properties of tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)phenyl]methoxy]propyl]-N-methylcarbamate?
tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)phenyl]methoxy]propyl]-N-methylcarbamate has a molecular weight of 452.36 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)phenyl]methoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 138734294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).