tert-butyl N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-[(2-methylpropan-2-yl)oxy]carbamate

C17H21F4NO4 — CID 87106900

IUPACtert-butyl N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-[(2-methylpropan-2-yl)oxy]carbamate
SMILESCC(C)(C)OC(=O)N(OC(C)(C)C)C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H21F4NO4/c1-15(2,3)25-14(24)22(26-16(4,5)6)13(23)10-8-7-9-11(12(10)18)17(19,20)21/h7-9H,1-6H3
InChIKeyCLFNKLBWHISFMZ-UHFFFAOYSA-N
MW379.35 g/mol
LogP4.95
Rot. Bonds2

About tert-butyl N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-[(2-methylpropan-2-yl)oxy]carbamate

tert-butyl N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-[(2-methylpropan-2-yl)oxy]carbamate (PubChem CID 87106900) has the molecular formula C17H21F4NO4 and a molecular weight of 379.35 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-[(2-methylpropan-2-yl)oxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-[(2-methylpropan-2-yl)oxy]carbamate
PubChem CID87106900
Molecular FormulaC17H21F4NO4
Molecular Weight379.35 g/mol
Exact Mass379.14
IUPAC Nametert-butyl N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-[(2-methylpropan-2-yl)oxy]carbamate
SMILESCC(C)(C)OC(=O)N(OC(C)(C)C)C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H21F4NO4/c1-15(2,3)25-14(24)22(26-16(4,5)6)13(23)10-8-7-9-11(12(10)18)17(19,20)21/h7-9H,1-6H3
InChIKeyCLFNKLBWHISFMZ-UHFFFAOYSA-N
XLogP4.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Benzamide, 2-fluoro-N-methoxy-N-methyl-3-(trifluoromethyl)-
CID 11196047
tert-butyl N-(4-fluorobenzoyl)-N-methylcarbamate
CID 68026830
tert-butyl N-methyl-N-[4-(trifluoromethyl)benzoyl]carbamate
CID 138964997
tert-butyl N-(4-fluorobenzoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 139125873
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(trifluoromethyl)benzoyl]carbamate
CID 154709957
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(trifluoromethyl)benzoyl]carbamate
CID 154710837
tert-butyl N-[4-(1,3-difluoropropyl)benzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 177852958
tert-butyl N-benzoyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 15075046
3-Fluoro-N-methoxy-N-methyl-5-(trifluoromethyl)benzamide
CID 23596826
2-Fluoro-N-methoxy-N-methyl-5-(trifluoromethyl)benzamide
CID 53417066
Tert-butyl 4-(2-fluoro-3-(trifluoromethyl)benzoyl)piperazine-1-carboxylate
CID 57562617
tert-butyl N-[[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl]-N-methylcarbamate
CID 58767142

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-[(2-methylpropan-2-yl)oxy]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-[(2-methylpropan-2-yl)oxy]carbamate (CID 87106900) is tert-butyl N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-[(2-methylpropan-2-yl)oxy]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-[(2-methylpropan-2-yl)oxy]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-[(2-methylpropan-2-yl)oxy]carbamate is CC(C)(C)OC(=O)N(OC(C)(C)C)C(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of tert-butyl N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-[(2-methylpropan-2-yl)oxy]carbamate?
The InChIKey is CLFNKLBWHISFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4NO4/c1-15(2,3)25-14(24)22(26-16(4,5)6)13(23)10-8-7-9-11(12(10)18)17(19,20)21/h7-9H,1-6H3.
What are the key properties of tert-butyl N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-[(2-methylpropan-2-yl)oxy]carbamate?
tert-butyl N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-[(2-methylpropan-2-yl)oxy]carbamate has a molecular weight of 379.35 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-[(2-methylpropan-2-yl)oxy]carbamate is sourced from PubChem (CID 87106900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).