[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate

C10H8BrF6N3O3 — CID 118387200

IUPAC[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate
SMILESNc1cc(C(F)(F)F)c(Br)nc1OC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C10H8BrF6N3O3/c11-6-3(9(12,13)14)1-4(18)7(20-6)23-8(22)19-2-5(21)10(15,16)17/h1,5,21H,2,18H2,(H,19,22)
InChIKeyIPCORRRGMRELQG-UHFFFAOYSA-N
MW412.08 g/mol
LogP2.46
Rot. Bonds3

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

[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate (PubChem CID 118387200) has the molecular formula C10H8BrF6N3O3 and a molecular weight of 412.08 g/mol. Its IUPAC name is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate.

Molecular Properties

Compound Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate
PubChem CID118387200
Molecular FormulaC10H8BrF6N3O3
Molecular Weight412.08 g/mol
Exact Mass410.97
IUPAC Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate
SMILESNc1cc(C(F)(F)F)c(Br)nc1OC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C10H8BrF6N3O3/c11-6-3(9(12,13)14)1-4(18)7(20-6)23-8(22)19-2-5(21)10(15,16)17/h1,5,21H,2,18H2,(H,19,22)
InChIKeyIPCORRRGMRELQG-UHFFFAOYSA-N
XLogP2.46
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.08
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate?
The IUPAC name of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate (CID 118387200) is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate.
What is the SMILES notation for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate?
The canonical SMILES for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate is Nc1cc(C(F)(F)F)c(Br)nc1OC(=O)NCC(O)C(F)(F)F.
What is the InChIKey of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate?
The InChIKey is IPCORRRGMRELQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF6N3O3/c11-6-3(9(12,13)14)1-4(18)7(20-6)23-8(22)19-2-5(21)10(15,16)17/h1,5,21H,2,18H2,(H,19,22).
What are the key properties of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate?
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate has a molecular weight of 412.08 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 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-(3,3,3-trifluoro-2-hydroxypropyl)carbamate is sourced from PubChem (CID 118387200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).