2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile

C16H17FN2O — CID 107883246

IUPAC2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCC(C)C(O)c1ccn(Cc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C16H17FN2O/c1-11(2)16(20)13-5-6-19(10-13)9-12-3-4-15(17)14(7-12)8-18/h3-7,10-11,16,20H,9H2,1-2H3
InChIKeyYHRSTWMMKCSEOJ-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.24
Rot. Bonds4

About 2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile

2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile (PubChem CID 107883246) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
PubChem CID107883246
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCC(C)C(O)c1ccn(Cc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C16H17FN2O/c1-11(2)16(20)13-5-6-19(10-13)9-12-3-4-15(17)14(7-12)8-18/h3-7,10-11,16,20H,9H2,1-2H3
InChIKeyYHRSTWMMKCSEOJ-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

1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 68771527
1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 79097426
4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
CID 79097598
2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile
CID 107883319
2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 107883313
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 79109088
1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine
CID 82919683
2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile
CID 168900803
2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 107887977
2-methyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-ol
CID 79098041
5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile
CID 107936451
2-methyl-1-[1-(2-methylpropyl)pyrrol-3-yl]propan-1-ol
CID 79097185

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile (CID 107883246) is 2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile is CC(C)C(O)c1ccn(Cc2ccc(F)c(C#N)c2)c1.
What is the InChIKey of 2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is YHRSTWMMKCSEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-11(2)16(20)13-5-6-19(10-13)9-12-3-4-15(17)14(7-12)8-18/h3-7,10-11,16,20H,9H2,1-2H3.
What are the key properties of 2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile?
2-fluoro-5-[[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 2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 107883246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).