4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile

C16H17FN2O — CID 79097598

IUPAC4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCC(C)C(O)c1ccn(Cc2cc(C#N)ccc2F)c1
InChIInChI=1S/C16H17FN2O/c1-11(2)16(20)13-5-6-19(9-13)10-14-7-12(8-18)3-4-15(14)17/h3-7,9,11,16,20H,10H2,1-2H3
InChIKeyKSVKZIMFYAHHDJ-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.24
Rot. Bonds4

About 4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile

4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile (PubChem CID 79097598) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
PubChem CID79097598
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCC(C)C(O)c1ccn(Cc2cc(C#N)ccc2F)c1
InChIInChI=1S/C16H17FN2O/c1-11(2)16(20)13-5-6-19(9-13)10-14-7-12(8-18)3-4-15(14)17/h3-7,9,11,16,20H,10H2,1-2H3
InChIKeyKSVKZIMFYAHHDJ-UHFFFAOYSA-N
XLogP3.24
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile
CID 79107968
4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
CID 79099324
2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
CID 107883246
4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile
CID 66407915
1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 79097426
4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344628
4-fluoro-3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 103657062
2-methyl-1-[1-(2-methylpropyl)pyrrol-3-yl]propan-1-ol
CID 79097185
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile
CID 106718650
4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 78930543
3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile
CID 114484990
2-methyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-ol
CID 79098041

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile (CID 79097598) is 4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile is CC(C)C(O)c1ccn(Cc2cc(C#N)ccc2F)c1.
What is the InChIKey of 4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is KSVKZIMFYAHHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-11(2)16(20)13-5-6-19(9-13)10-14-7-12(8-18)3-4-15(14)17/h3-7,9,11,16,20H,10H2,1-2H3.
What are the key properties of 4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile?
4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 272.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 79097598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).