[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]-tert-butylcarbamic acid

C16H15BrF2N2O3 — CID 175141444

IUPAC[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(Oc2ccc(F)cc2F)c(Br)n1
InChIInChI=1S/C16H15BrF2N2O3/c1-16(2,3)21(15(22)23)13-7-6-12(14(17)20-13)24-11-5-4-9(18)8-10(11)19/h4-8H,1-3H3,(H,22,23)
InChIKeySMHRQYQULNQGBC-UHFFFAOYSA-N
MW401.21 g/mol
LogP5.20
Rot. Bonds3

About [6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]-tert-butylcarbamic acid

[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]-tert-butylcarbamic acid (PubChem CID 175141444) has the molecular formula C16H15BrF2N2O3 and a molecular weight of 401.21 g/mol. Its IUPAC name is [6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]-tert-butylcarbamic acid
PubChem CID175141444
Molecular FormulaC16H15BrF2N2O3
Molecular Weight401.21 g/mol
Exact Mass400.02
IUPAC Name[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(Oc2ccc(F)cc2F)c(Br)n1
InChIInChI=1S/C16H15BrF2N2O3/c1-16(2,3)21(15(22)23)13-7-6-12(14(17)20-13)24-11-5-4-9(18)8-10(11)19/h4-8H,1-3H3,(H,22,23)
InChIKeySMHRQYQULNQGBC-UHFFFAOYSA-N
XLogP5.20
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.21
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of [6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]-tert-butylcarbamic acid?
The IUPAC name of [6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]-tert-butylcarbamic acid (CID 175141444) is [6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]-tert-butylcarbamic acid.
What is the SMILES notation for [6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]-tert-butylcarbamic acid?
The canonical SMILES for [6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)c1ccc(Oc2ccc(F)cc2F)c(Br)n1.
What is the InChIKey of [6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]-tert-butylcarbamic acid?
The InChIKey is SMHRQYQULNQGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2N2O3/c1-16(2,3)21(15(22)23)13-7-6-12(14(17)20-13)24-11-5-4-9(18)8-10(11)19/h4-8H,1-3H3,(H,22,23).
What are the key properties of [6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]-tert-butylcarbamic acid?
[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]-tert-butylcarbamic acid has a molecular weight of 401.21 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]-tert-butylcarbamic acid is sourced from PubChem (CID 175141444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).