3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile

C14H12FN3O — CID 55036974

IUPAC3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile
SMILESCc1ccc(OCc2cc(C#N)ccc2F)c(N)n1
InChIInChI=1S/C14H12FN3O/c1-9-2-5-13(14(17)18-9)19-8-11-6-10(7-16)3-4-12(11)15/h2-6H,8H2,1H3,(H2,17,18)
InChIKeyMSFWIUVJUXICRK-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.56
Rot. Bonds3

About 3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile

3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile (PubChem CID 55036974) has the molecular formula C14H12FN3O and a molecular weight of 257.27 g/mol. Its IUPAC name is 3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile
PubChem CID55036974
Molecular FormulaC14H12FN3O
Molecular Weight257.27 g/mol
Exact Mass257.10
IUPAC Name3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile
SMILESCc1ccc(OCc2cc(C#N)ccc2F)c(N)n1
InChIInChI=1S/C14H12FN3O/c1-9-2-5-13(14(17)18-9)19-8-11-6-10(7-16)3-4-12(11)15/h2-6H,8H2,1H3,(H2,17,18)
InChIKeyMSFWIUVJUXICRK-UHFFFAOYSA-N
XLogP2.56
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

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Related Compounds

3-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-amine
CID 62197636
3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile
CID 107498575
3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 63368105
3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile
CID 63640090
4-fluoro-3-[(2-methyl-4-nitrophenoxy)methyl]benzonitrile
CID 115766244
3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile
CID 63367878
3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile
CID 115610587
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 43324600
3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 114415764
3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile
CID 43351659
4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid
CID 107690131
4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile
CID 63512820

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile (CID 55036974) is 3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile is Cc1ccc(OCc2cc(C#N)ccc2F)c(N)n1.
What is the InChIKey of 3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile?
The InChIKey is MSFWIUVJUXICRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O/c1-9-2-5-13(14(17)18-9)19-8-11-6-10(7-16)3-4-12(11)15/h2-6H,8H2,1H3,(H2,17,18).
What are the key properties of 3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile?
3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile has a molecular weight of 257.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 55036974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).