tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate

C12H14BrF3N2O2 — CID 170577042

IUPACtert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(Br)n1)C(F)(F)F
InChIInChI=1S/C12H14BrF3N2O2/c1-11(2,3)20-10(19)18-9(12(14,15)16)7-5-4-6-8(13)17-7/h4-6,9H,1-3H3,(H,18,19)
InChIKeyZOTNZQFMXSKNEJ-UHFFFAOYSA-N
MW355.15 g/mol
LogP3.97
Rot. Bonds2

About tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate

tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate (PubChem CID 170577042) has the molecular formula C12H14BrF3N2O2 and a molecular weight of 355.15 g/mol. Its IUPAC name is tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate
PubChem CID170577042
Molecular FormulaC12H14BrF3N2O2
Molecular Weight355.15 g/mol
Exact Mass354.02
IUPAC Nametert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(Br)n1)C(F)(F)F
InChIInChI=1S/C12H14BrF3N2O2/c1-11(2,3)20-10(19)18-9(12(14,15)16)7-5-4-6-8(13)17-7/h4-6,9H,1-3H3,(H,18,19)
InChIKeyZOTNZQFMXSKNEJ-UHFFFAOYSA-N
XLogP3.97
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate
CID 177202082
tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate
CID 72659497
tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-methoxybutyl]carbamate
CID 72659489
tert-butyl N-[(2S)-1-[(6-bromo-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 130325015
tert-butyl N-[(2R)-1-[[2-(6-bromo-2-pyridinyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 58706929
tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate
CID 137346533
(3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 121412414
(2S,3R)-3-hydroxy-3-(6-methoxy-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458291
tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate
CID 90434725
tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
CID 125470334
methyl (2R)-2-(6-bromo-2-pyridinyl)-2-hydroxyacetate
CID 129394725
tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate
CID 25178274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate (CID 170577042) is tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate is CC(C)(C)OC(=O)NC(c1cccc(Br)n1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate?
The InChIKey is ZOTNZQFMXSKNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O2/c1-11(2,3)20-10(19)18-9(12(14,15)16)7-5-4-6-8(13)17-7/h4-6,9H,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate?
tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate has a molecular weight of 355.15 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate is sourced from PubChem (CID 170577042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).