tert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate

C17H23BrF3NO3 — CID 171661740

IUPACtert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CCCBr)c1ccccc1OC(F)(F)F
InChIInChI=1S/C17H23BrF3NO3/c1-16(2,3)25-15(23)22-11-12(7-6-10-18)13-8-4-5-9-14(13)24-17(19,20)21/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,22,23)
InChIKeyYDDAGQYEDFTTLA-UHFFFAOYSA-N
MW426.27 g/mol
LogP5.37
Rot. Bonds7

About tert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate

tert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate (PubChem CID 171661740) has the molecular formula C17H23BrF3NO3 and a molecular weight of 426.27 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate
PubChem CID171661740
Molecular FormulaC17H23BrF3NO3
Molecular Weight426.27 g/mol
Exact Mass425.08
IUPAC Nametert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CCCBr)c1ccccc1OC(F)(F)F
InChIInChI=1S/C17H23BrF3NO3/c1-16(2,3)25-15(23)22-11-12(7-6-10-18)13-8-4-5-9-14(13)24-17(19,20)21/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,22,23)
InChIKeyYDDAGQYEDFTTLA-UHFFFAOYSA-N
XLogP5.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.27
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-oxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate
CID 34555299
3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 167714337
tert-butyl N-[2-(2-chlorophenyl)-3-hydroxypropyl]carbamate
CID 66635358
tert-butyl N-[3-amino-2-(2-chlorophenyl)propyl]carbamate
CID 84730749
tert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate
CID 174734981
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 156757814
tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate
CID 15186009
tert-butyl N-[3-[[2-sulfanylidene-2-[2-(trifluoromethoxy)anilino]ethyl]amino]propyl]carbamate
CID 162550534
tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170833181
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]carbamate
CID 54757703
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate
CID 87298004
methyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate
CID 174512723

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate (CID 171661740) is tert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate is CC(C)(C)OC(=O)NCC(CCCBr)c1ccccc1OC(F)(F)F.
What is the InChIKey of tert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate?
The InChIKey is YDDAGQYEDFTTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrF3NO3/c1-16(2,3)25-15(23)22-11-12(7-6-10-18)13-8-4-5-9-14(13)24-17(19,20)21/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate?
tert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate has a molecular weight of 426.27 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate is sourced from PubChem (CID 171661740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).