tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate

C15H18F4N2O3 — CID 130257081

IUPACtert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C15H18F4N2O3/c1-15(2,3)24-14(23)21-6-4-5-20-13(22)8-7-9(16)11(18)12(19)10(8)17/h7H,4-6H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyQXQBZDDYDIWRDQ-UHFFFAOYSA-N
MW350.31 g/mol
LogP2.89
Rot. Bonds5

About tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate

tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate (PubChem CID 130257081) has the molecular formula C15H18F4N2O3 and a molecular weight of 350.31 g/mol. Its IUPAC name is tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate
PubChem CID130257081
Molecular FormulaC15H18F4N2O3
Molecular Weight350.31 g/mol
Exact Mass350.13
IUPAC Nametert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C15H18F4N2O3/c1-15(2,3)24-14(23)21-6-4-5-20-13(22)8-7-9(16)11(18)12(19)10(8)17/h7H,4-6H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyQXQBZDDYDIWRDQ-UHFFFAOYSA-N
XLogP2.89
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propyl]carbamate
CID 103296906
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate
CID 107644133
N-[2-[bis[2-[(2,3,4,5-tetrafluorobenzoyl)amino]ethyl]amino]ethyl]-2,3,4,5-tetrafluorobenzamide
CID 139198554
tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate
CID 107873195
2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid
CID 103821830
(2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22598993
N-butyl-2,4,5-trifluoro-3-methoxybenzamide
CID 91730406
2,3,4,5-tetrafluoro-N-(3-hydroxy-4-methylpentyl)benzamide
CID 111460606
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611
tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
CID 104932578

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate (CID 130257081) is tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate?
The InChIKey is QXQBZDDYDIWRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4N2O3/c1-15(2,3)24-14(23)21-6-4-5-20-13(22)8-7-9(16)11(18)12(19)10(8)17/h7H,4-6H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate?
tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate has a molecular weight of 350.31 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 130257081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).