3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]aniline

C12H10ClFN2O — CID 146469973

IUPAC3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]aniline
SMILESNc1ccc(OCc2cccc(F)n2)c(Cl)c1
InChIInChI=1S/C12H10ClFN2O/c13-10-6-8(15)4-5-11(10)17-7-9-2-1-3-12(14)16-9/h1-6H,7,15H2
InChIKeyBVPJAHHJLGBTJA-UHFFFAOYSA-N
MW252.68 g/mol
LogP3.04
Rot. Bonds3

About 3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]aniline

3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]aniline (PubChem CID 146469973) has the molecular formula C12H10ClFN2O and a molecular weight of 252.68 g/mol. Its IUPAC name is 3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]aniline.

Molecular Properties

Compound Name3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]aniline
PubChem CID146469973
Molecular FormulaC12H10ClFN2O
Molecular Weight252.68 g/mol
Exact Mass252.05
IUPAC Name3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]aniline
SMILESNc1ccc(OCc2cccc(F)n2)c(Cl)c1
InChIInChI=1S/C12H10ClFN2O/c13-10-6-8(15)4-5-11(10)17-7-9-2-1-3-12(14)16-9/h1-6H,7,15H2
InChIKeyBVPJAHHJLGBTJA-UHFFFAOYSA-N
XLogP3.04
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]aniline?
The IUPAC name of 3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]aniline (CID 146469973) is 3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]aniline.
What is the SMILES notation for 3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]aniline?
The canonical SMILES for 3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]aniline is Nc1ccc(OCc2cccc(F)n2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]aniline?
The InChIKey is BVPJAHHJLGBTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O/c13-10-6-8(15)4-5-11(10)17-7-9-2-1-3-12(14)16-9/h1-6H,7,15H2.
What are the key properties of 3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]aniline?
3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]aniline has a molecular weight of 252.68 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]aniline is sourced from PubChem (CID 146469973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).