[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate

C10H11BrF3N3O3 — CID 118387194

IUPAC[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)Oc1nc(Br)c(C(F)(F)F)cc1N
InChIInChI=1S/C10H11BrF3N3O3/c1-19-3-2-16-9(18)20-8-6(15)4-5(7(11)17-8)10(12,13)14/h4H,2-3,15H2,1H3,(H,16,18)
InChIKeyDKWQVWFAEMEYJK-UHFFFAOYSA-N
MW358.11 g/mol
LogP2.18
Rot. Bonds4

About [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate

[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate (PubChem CID 118387194) has the molecular formula C10H11BrF3N3O3 and a molecular weight of 358.11 g/mol. Its IUPAC name is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate
PubChem CID118387194
Molecular FormulaC10H11BrF3N3O3
Molecular Weight358.11 g/mol
Exact Mass356.99
IUPAC Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)Oc1nc(Br)c(C(F)(F)F)cc1N
InChIInChI=1S/C10H11BrF3N3O3/c1-19-3-2-16-9(18)20-8-6(15)4-5(7(11)17-8)10(12,13)14/h4H,2-3,15H2,1H3,(H,16,18)
InChIKeyDKWQVWFAEMEYJK-UHFFFAOYSA-N
XLogP2.18
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.11
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US11440899, Example 14
CID 138562174
methyl N-[6-bromo-2-(trifluoromethoxy)pyridin-3-yl]carbamate
CID 121278855
N-(2-(Trifluoromethoxy)-5-bromo-6-methoxy-3-pyridyl)carbamic acid methyl ester
CID 121278921
methyl N-[5-bromo-6-chloro-2-(trifluoromethoxy)pyridin-3-yl]carbamate
CID 132027206
(2-Methoxy-5-trifluoromethylpyridin-3-yl)carbamic acid, prop-2-ynyl ester
CID 534194
methyl N-[2-[acetyl-[5-bromo-2-[(3,5-difluorocyclohexa-2,4-dien-1-yl)methoxy]-3-pyridinyl]amino]ethyl]carbamate
CID 70973209
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamate
CID 118387195
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate
CID 118387196
[3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate
CID 118387198
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate
CID 118387200
[3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate
CID 118387211
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[[(2R)-oxolan-2-yl]methyl]carbamate
CID 118387214

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate?
The IUPAC name of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate (CID 118387194) is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate.
What is the SMILES notation for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate?
The canonical SMILES for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate is COCCNC(=O)Oc1nc(Br)c(C(F)(F)F)cc1N.
What is the InChIKey of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate?
The InChIKey is DKWQVWFAEMEYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3N3O3/c1-19-3-2-16-9(18)20-8-6(15)4-5(7(11)17-8)10(12,13)14/h4H,2-3,15H2,1H3,(H,16,18).
What are the key properties of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate?
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate has a molecular weight of 358.11 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 118387194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).