4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile

C13H17FN2O2 — CID 106159598

IUPAC4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile
SMILESCOCC(CCO)NCc1cc(C#N)ccc1F
InChIInChI=1S/C13H17FN2O2/c1-18-9-12(4-5-17)16-8-11-6-10(7-15)2-3-13(11)14/h2-3,6,12,16-17H,4-5,8-9H2,1H3
InChIKeyVUTLEDCCQPMVIQ-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.18
Rot. Bonds7

About 4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile

4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile (PubChem CID 106159598) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile
PubChem CID106159598
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile
SMILESCOCC(CCO)NCc1cc(C#N)ccc1F
InChIInChI=1S/C13H17FN2O2/c1-18-9-12(4-5-17)16-8-11-6-10(7-15)2-3-13(11)14/h2-3,6,12,16-17H,4-5,8-9H2,1H3
InChIKeyVUTLEDCCQPMVIQ-UHFFFAOYSA-N
XLogP1.18
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 83178013
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3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile
CID 106158221
4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile
CID 55033265
3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol
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4-fluoro-3-[(methoxyamino)methyl]benzonitrile
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4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile
CID 82721801
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511
4-fluoro-3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 81368640
3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 103773727
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide
CID 106161719

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile (CID 106159598) is 4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile is COCC(CCO)NCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile?
The InChIKey is VUTLEDCCQPMVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-18-9-12(4-5-17)16-8-11-6-10(7-15)2-3-13(11)14/h2-3,6,12,16-17H,4-5,8-9H2,1H3.
What are the key properties of 4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile?
4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile has a molecular weight of 252.29 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 106159598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).