tert-butyl-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)carbamic acid

C11H14ClFN2O2 — CID 175349906

IUPACtert-butyl-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)carbamic acid
SMILESCc1cc(N(C(=O)O)C(C)(C)C)c(F)c(Cl)n1
InChIInChI=1S/C11H14ClFN2O2/c1-6-5-7(8(13)9(12)14-6)15(10(16)17)11(2,3)4/h5H,1-4H3,(H,16,17)
InChIKeyBHQLQNQJPWFUHZ-UHFFFAOYSA-N
MW260.70 g/mol
LogP3.47
Rot. Bonds1

About tert-butyl-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)carbamic acid

tert-butyl-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)carbamic acid (PubChem CID 175349906) has the molecular formula C11H14ClFN2O2 and a molecular weight of 260.70 g/mol. Its IUPAC name is tert-butyl-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)carbamic acid.

Molecular Properties

Compound Nametert-butyl-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)carbamic acid
PubChem CID175349906
Molecular FormulaC11H14ClFN2O2
Molecular Weight260.70 g/mol
Exact Mass260.07
IUPAC Nametert-butyl-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)carbamic acid
SMILESCc1cc(N(C(=O)O)C(C)(C)C)c(F)c(Cl)n1
InChIInChI=1S/C11H14ClFN2O2/c1-6-5-7(8(13)9(12)14-6)15(10(16)17)11(2,3)4/h5H,1-4H3,(H,16,17)
InChIKeyBHQLQNQJPWFUHZ-UHFFFAOYSA-N
XLogP3.47
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 53.47
H-Bond Donors ≤ 51
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 tert-butyl-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)carbamic acid?
The IUPAC name of tert-butyl-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)carbamic acid (CID 175349906) is tert-butyl-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)carbamic acid.
What is the SMILES notation for tert-butyl-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)carbamic acid?
The canonical SMILES for tert-butyl-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)carbamic acid is Cc1cc(N(C(=O)O)C(C)(C)C)c(F)c(Cl)n1.
What is the InChIKey of tert-butyl-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)carbamic acid?
The InChIKey is BHQLQNQJPWFUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O2/c1-6-5-7(8(13)9(12)14-6)15(10(16)17)11(2,3)4/h5H,1-4H3,(H,16,17).
What are the key properties of tert-butyl-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)carbamic acid?
tert-butyl-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)carbamic acid has a molecular weight of 260.70 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)carbamic acid is sourced from PubChem (CID 175349906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).