3-fluoro-4-[[(3-propan-2-yloxy-2-pyridinyl)amino]methyl]benzonitrile

C16H16FN3O — CID 115868170

IUPAC3-fluoro-4-[[(3-propan-2-yloxy-2-pyridinyl)amino]methyl]benzonitrile
SMILESCC(C)Oc1cccnc1NCc1ccc(C#N)cc1F
InChIInChI=1S/C16H16FN3O/c1-11(2)21-15-4-3-7-19-16(15)20-10-13-6-5-12(9-18)8-14(13)17/h3-8,11H,10H2,1-2H3,(H,19,20)
InChIKeyUOYYFRDYHGETHM-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.49
Rot. Bonds5

About 3-fluoro-4-[[(3-propan-2-yloxy-2-pyridinyl)amino]methyl]benzonitrile

3-fluoro-4-[[(3-propan-2-yloxy-2-pyridinyl)amino]methyl]benzonitrile (PubChem CID 115868170) has the molecular formula C16H16FN3O and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-fluoro-4-[[(3-propan-2-yloxy-2-pyridinyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(3-propan-2-yloxy-2-pyridinyl)amino]methyl]benzonitrile
PubChem CID115868170
Molecular FormulaC16H16FN3O
Molecular Weight285.32 g/mol
Exact Mass285.13
IUPAC Name3-fluoro-4-[[(3-propan-2-yloxy-2-pyridinyl)amino]methyl]benzonitrile
SMILESCC(C)Oc1cccnc1NCc1ccc(C#N)cc1F
InChIInChI=1S/C16H16FN3O/c1-11(2)21-15-4-3-7-19-16(15)20-10-13-6-5-12(9-18)8-14(13)17/h3-8,11H,10H2,1-2H3,(H,19,20)
InChIKeyUOYYFRDYHGETHM-UHFFFAOYSA-N
XLogP3.49
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 63359624
3-propan-2-yloxy-N-(2-propan-2-yloxyethyl)pyridin-2-amine
CID 113450392
4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 65418398
N-[(4-ethylphenyl)methyl]-3-propan-2-yloxypyridin-2-amine
CID 106900068
2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467415
3-fluoro-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 81405303
3-fluoro-4-[(1,3-thiazol-2-ylamino)methyl]benzonitrile
CID 63359664
4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile
CID 154848463
N-(3-methyl-2-propan-2-ylbutyl)-3-propan-2-yloxypyridin-2-amine
CID 102914136
2-[(2,4-difluorophenyl)methylamino]pyridine-4-carbonitrile
CID 62229071
3-fluoro-4-(propan-2-yloxymethyl)benzonitrile
CID 24696475
3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 63359185

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(3-propan-2-yloxy-2-pyridinyl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(3-propan-2-yloxy-2-pyridinyl)amino]methyl]benzonitrile (CID 115868170) is 3-fluoro-4-[[(3-propan-2-yloxy-2-pyridinyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(3-propan-2-yloxy-2-pyridinyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(3-propan-2-yloxy-2-pyridinyl)amino]methyl]benzonitrile is CC(C)Oc1cccnc1NCc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[[(3-propan-2-yloxy-2-pyridinyl)amino]methyl]benzonitrile?
The InChIKey is UOYYFRDYHGETHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O/c1-11(2)21-15-4-3-7-19-16(15)20-10-13-6-5-12(9-18)8-14(13)17/h3-8,11H,10H2,1-2H3,(H,19,20).
What are the key properties of 3-fluoro-4-[[(3-propan-2-yloxy-2-pyridinyl)amino]methyl]benzonitrile?
3-fluoro-4-[[(3-propan-2-yloxy-2-pyridinyl)amino]methyl]benzonitrile has a molecular weight of 285.32 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(3-propan-2-yloxy-2-pyridinyl)amino]methyl]benzonitrile is sourced from PubChem (CID 115868170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).