2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile

C14H12FN3O — CID 115625315

IUPAC2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNc2cccc(F)n2)c1
InChIInChI=1S/C14H12FN3O/c15-13-5-2-6-14(18-13)17-10-11-3-1-4-12(9-11)19-8-7-16/h1-6,9H,8,10H2,(H,17,18)
InChIKeyPAHZLIPDSOFGGO-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.74
Rot. Bonds5

About 2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile

2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile (PubChem CID 115625315) has the molecular formula C14H12FN3O and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile
PubChem CID115625315
Molecular FormulaC14H12FN3O
Molecular Weight257.27 g/mol
Exact Mass257.10
IUPAC Name2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNc2cccc(F)n2)c1
InChIInChI=1S/C14H12FN3O/c15-13-5-2-6-14(18-13)17-10-11-3-1-4-12(9-11)19-8-7-16/h1-6,9H,8,10H2,(H,17,18)
InChIKeyPAHZLIPDSOFGGO-UHFFFAOYSA-N
XLogP2.74
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile
CID 62815711
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile
CID 107609882
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile
CID 43786394
2-[3-[(2-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764488
2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile
CID 43768806
2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
CID 43784672
2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258
2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile
CID 43773657
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile (CID 115625315) is 2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile is N#CCOc1cccc(CNc2cccc(F)n2)c1.
What is the InChIKey of 2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile?
The InChIKey is PAHZLIPDSOFGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O/c15-13-5-2-6-14(18-13)17-10-11-3-1-4-12(9-11)19-8-7-16/h1-6,9H,8,10H2,(H,17,18).
What are the key properties of 2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile?
2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile has a molecular weight of 257.27 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 115625315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).