3-(5-chloro-2-fluoro-4-pyridinyl)-5-fluoro-N-(oxan-4-ylmethyl)aniline

C17H17ClF2N2O — CID 67033472

IUPAC3-(5-chloro-2-fluoro-4-pyridinyl)-5-fluoro-N-(oxan-4-ylmethyl)aniline
SMILESFc1cc(NCC2CCOCC2)cc(-c2cc(F)ncc2Cl)c1
InChIInChI=1S/C17H17ClF2N2O/c18-16-10-22-17(20)8-15(16)12-5-13(19)7-14(6-12)21-9-11-1-3-23-4-2-11/h5-8,10-11,21H,1-4,9H2
InChIKeyUYQASPSTKIIHNA-UHFFFAOYSA-N
MW338.79 g/mol
LogP4.52
Rot. Bonds4

About 3-(5-chloro-2-fluoro-4-pyridinyl)-5-fluoro-N-(oxan-4-ylmethyl)aniline

3-(5-chloro-2-fluoro-4-pyridinyl)-5-fluoro-N-(oxan-4-ylmethyl)aniline (PubChem CID 67033472) has the molecular formula C17H17ClF2N2O and a molecular weight of 338.79 g/mol. Its IUPAC name is 3-(5-chloro-2-fluoro-4-pyridinyl)-5-fluoro-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-(5-chloro-2-fluoro-4-pyridinyl)-5-fluoro-N-(oxan-4-ylmethyl)aniline
PubChem CID67033472
Molecular FormulaC17H17ClF2N2O
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name3-(5-chloro-2-fluoro-4-pyridinyl)-5-fluoro-N-(oxan-4-ylmethyl)aniline
SMILESFc1cc(NCC2CCOCC2)cc(-c2cc(F)ncc2Cl)c1
InChIInChI=1S/C17H17ClF2N2O/c18-16-10-22-17(20)8-15(16)12-5-13(19)7-14(6-12)21-9-11-1-3-23-4-2-11/h5-8,10-11,21H,1-4,9H2
InChIKeyUYQASPSTKIIHNA-UHFFFAOYSA-N
XLogP4.52
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 54.52
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 3-(5-chloro-2-fluoro-4-pyridinyl)-5-fluoro-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 3-(5-chloro-2-fluoro-4-pyridinyl)-5-fluoro-N-(oxan-4-ylmethyl)aniline (CID 67033472) is 3-(5-chloro-2-fluoro-4-pyridinyl)-5-fluoro-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 3-(5-chloro-2-fluoro-4-pyridinyl)-5-fluoro-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 3-(5-chloro-2-fluoro-4-pyridinyl)-5-fluoro-N-(oxan-4-ylmethyl)aniline is Fc1cc(NCC2CCOCC2)cc(-c2cc(F)ncc2Cl)c1.
What is the InChIKey of 3-(5-chloro-2-fluoro-4-pyridinyl)-5-fluoro-N-(oxan-4-ylmethyl)aniline?
The InChIKey is UYQASPSTKIIHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N2O/c18-16-10-22-17(20)8-15(16)12-5-13(19)7-14(6-12)21-9-11-1-3-23-4-2-11/h5-8,10-11,21H,1-4,9H2.
What are the key properties of 3-(5-chloro-2-fluoro-4-pyridinyl)-5-fluoro-N-(oxan-4-ylmethyl)aniline?
3-(5-chloro-2-fluoro-4-pyridinyl)-5-fluoro-N-(oxan-4-ylmethyl)aniline has a molecular weight of 338.79 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluoro-4-pyridinyl)-5-fluoro-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 67033472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).