benzyl N-(6-bromo-3-pyridinyl)-N-(trifluoromethoxy)carbamate

C14H10BrF3N2O3 — CID 177076205

IUPACbenzyl N-(6-bromo-3-pyridinyl)-N-(trifluoromethoxy)carbamate
SMILESO=C(OCc1ccccc1)N(OC(F)(F)F)c1ccc(Br)nc1
InChIInChI=1S/C14H10BrF3N2O3/c15-12-7-6-11(8-19-12)20(23-14(16,17)18)13(21)22-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyIXVBXBFAPOJOLO-UHFFFAOYSA-N
MW391.14 g/mol
LogP4.44
Rot. Bonds4

About benzyl N-(6-bromo-3-pyridinyl)-N-(trifluoromethoxy)carbamate

benzyl N-(6-bromo-3-pyridinyl)-N-(trifluoromethoxy)carbamate (PubChem CID 177076205) has the molecular formula C14H10BrF3N2O3 and a molecular weight of 391.14 g/mol. Its IUPAC name is benzyl N-(6-bromo-3-pyridinyl)-N-(trifluoromethoxy)carbamate.

Molecular Properties

Compound Namebenzyl N-(6-bromo-3-pyridinyl)-N-(trifluoromethoxy)carbamate
PubChem CID177076205
Molecular FormulaC14H10BrF3N2O3
Molecular Weight391.14 g/mol
Exact Mass389.98
IUPAC Namebenzyl N-(6-bromo-3-pyridinyl)-N-(trifluoromethoxy)carbamate
SMILESO=C(OCc1ccccc1)N(OC(F)(F)F)c1ccc(Br)nc1
InChIInChI=1S/C14H10BrF3N2O3/c15-12-7-6-11(8-19-12)20(23-14(16,17)18)13(21)22-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyIXVBXBFAPOJOLO-UHFFFAOYSA-N
XLogP4.44
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.14
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(6-bromo-3-pyridinyl)-N-(trifluoromethoxy)carbamate?
The IUPAC name of benzyl N-(6-bromo-3-pyridinyl)-N-(trifluoromethoxy)carbamate (CID 177076205) is benzyl N-(6-bromo-3-pyridinyl)-N-(trifluoromethoxy)carbamate.
What is the SMILES notation for benzyl N-(6-bromo-3-pyridinyl)-N-(trifluoromethoxy)carbamate?
The canonical SMILES for benzyl N-(6-bromo-3-pyridinyl)-N-(trifluoromethoxy)carbamate is O=C(OCc1ccccc1)N(OC(F)(F)F)c1ccc(Br)nc1.
What is the InChIKey of benzyl N-(6-bromo-3-pyridinyl)-N-(trifluoromethoxy)carbamate?
The InChIKey is IXVBXBFAPOJOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3N2O3/c15-12-7-6-11(8-19-12)20(23-14(16,17)18)13(21)22-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of benzyl N-(6-bromo-3-pyridinyl)-N-(trifluoromethoxy)carbamate?
benzyl N-(6-bromo-3-pyridinyl)-N-(trifluoromethoxy)carbamate has a molecular weight of 391.14 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(6-bromo-3-pyridinyl)-N-(trifluoromethoxy)carbamate is sourced from PubChem (CID 177076205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).