tert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline

C27H36F4N2O7 — CID 159153378

IUPACtert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1F.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1ccc(F)cc1F
InChIInChI=1S/C11H13F2NO2.C10H18O5.C6H5F2N/c1-11(2,3)16-10(15)14-9-5-4-7(12)6-8(9)13;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-4-1-2-6(9)5(8)3-4/h4-6H,1-3H3,(H,14,15);1-6H3;1-3H,9H2
InChIKeyKJOXLFSSBLVITG-UHFFFAOYSA-N
MW576.58 g/mol
LogP7.73
Rot. Bonds1

About tert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline

tert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline (PubChem CID 159153378) has the molecular formula C27H36F4N2O7 and a molecular weight of 576.58 g/mol. Its IUPAC name is tert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline.

Molecular Properties

Compound Nametert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline
PubChem CID159153378
Molecular FormulaC27H36F4N2O7
Molecular Weight576.58 g/mol
Exact Mass576.25
IUPAC Nametert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1F.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1ccc(F)cc1F
InChIInChI=1S/C11H13F2NO2.C10H18O5.C6H5F2N/c1-11(2,3)16-10(15)14-9-5-4-7(12)6-8(9)13;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-4-1-2-6(9)5(8)3-4/h4-6H,1-3H3,(H,14,15);1-6H3;1-3H,9H2
InChIKeyKJOXLFSSBLVITG-UHFFFAOYSA-N
XLogP7.73
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 56783735
tert-butyl N-[[4-[(2,4-difluorophenyl)carbamoyl]phenyl]methyl]carbamate
CID 9078733
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tert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate
CID 107240771
tert-butyl N-[2-(2-amino-5-fluoroanilino)ethyl]carbamate
CID 114518011
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
tert-butyl N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate
CID 169454209
[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid
CID 174589000
tert-butyl N-[4-(3-acetamidoprop-1-enyl)-2-fluorophenyl]carbamate
CID 169466457
tert-butyl N-(3-amino-6-fluoro-2-hydroxyphenyl)carbamate
CID 135394494

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline?
The IUPAC name of tert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline (CID 159153378) is tert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline.
What is the SMILES notation for tert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline?
The canonical SMILES for tert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline is CC(C)(C)OC(=O)Nc1ccc(F)cc1F.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline?
The InChIKey is KJOXLFSSBLVITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2.C10H18O5.C6H5F2N/c1-11(2,3)16-10(15)14-9-5-4-7(12)6-8(9)13;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-4-1-2-6(9)5(8)3-4/h4-6H,1-3H3,(H,14,15);1-6H3;1-3H,9H2.
What are the key properties of tert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline?
tert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline has a molecular weight of 576.58 g/mol, XLogP of 7.73, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline is sourced from PubChem (CID 159153378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).