[2-(3,6-dibromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamic acid

C14H11Br2FN2O2 — CID 90375614

IUPAC[2-(3,6-dibromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamic acid
SMILESO=C(O)NCC(c1cccc(F)c1)c1nc(Br)ccc1Br
InChIInChI=1S/C14H11Br2FN2O2/c15-11-4-5-12(16)19-13(11)10(7-18-14(20)21)8-2-1-3-9(17)6-8/h1-6,10,18H,7H2,(H,20,21)
InChIKeyRDTZELPZPIIBBQ-UHFFFAOYSA-N
MW418.06 g/mol
LogP4.15
Rot. Bonds4

About [2-(3,6-dibromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamic acid

[2-(3,6-dibromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamic acid (PubChem CID 90375614) has the molecular formula C14H11Br2FN2O2 and a molecular weight of 418.06 g/mol. Its IUPAC name is [2-(3,6-dibromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[2-(3,6-dibromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamic acid
PubChem CID90375614
Molecular FormulaC14H11Br2FN2O2
Molecular Weight418.06 g/mol
Exact Mass415.92
IUPAC Name[2-(3,6-dibromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamic acid
SMILESO=C(O)NCC(c1cccc(F)c1)c1nc(Br)ccc1Br
InChIInChI=1S/C14H11Br2FN2O2/c15-11-4-5-12(16)19-13(11)10(7-18-14(20)21)8-2-1-3-9(17)6-8/h1-6,10,18H,7H2,(H,20,21)
InChIKeyRDTZELPZPIIBBQ-UHFFFAOYSA-N
XLogP4.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.06
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [2-(3,6-dibromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamic acid?
The IUPAC name of [2-(3,6-dibromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamic acid (CID 90375614) is [2-(3,6-dibromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamic acid.
What is the SMILES notation for [2-(3,6-dibromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamic acid?
The canonical SMILES for [2-(3,6-dibromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamic acid is O=C(O)NCC(c1cccc(F)c1)c1nc(Br)ccc1Br.
What is the InChIKey of [2-(3,6-dibromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamic acid?
The InChIKey is RDTZELPZPIIBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2FN2O2/c15-11-4-5-12(16)19-13(11)10(7-18-14(20)21)8-2-1-3-9(17)6-8/h1-6,10,18H,7H2,(H,20,21).
What are the key properties of [2-(3,6-dibromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamic acid?
[2-(3,6-dibromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamic acid has a molecular weight of 418.06 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,6-dibromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 90375614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).