3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile

C11H11FN2O — CID 102816263

IUPAC3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cc(F)cc(N2CCC(O)C2)c1
InChIInChI=1S/C11H11FN2O/c12-9-3-8(6-13)4-10(5-9)14-2-1-11(15)7-14/h3-5,11,15H,1-2,7H2
InChIKeyWCIBSMQQZJCNLV-UHFFFAOYSA-N
MW206.22 g/mol
LogP1.27
Rot. Bonds1

About 3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile

3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile (PubChem CID 102816263) has the molecular formula C11H11FN2O and a molecular weight of 206.22 g/mol. Its IUPAC name is 3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile
PubChem CID102816263
Molecular FormulaC11H11FN2O
Molecular Weight206.22 g/mol
Exact Mass206.09
IUPAC Name3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cc(F)cc(N2CCC(O)C2)c1
InChIInChI=1S/C11H11FN2O/c12-9-3-8(6-13)4-10(5-9)14-2-1-11(15)7-14/h3-5,11,15H,1-2,7H2
InChIKeyWCIBSMQQZJCNLV-UHFFFAOYSA-N
XLogP1.27
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 102817261
N-[1-(3-cyano-5-fluorophenyl)pyrrolidin-3-yl]acetamide
CID 102817209
1-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 67022301
3-(azocan-1-yl)-5-fluorobenzonitrile
CID 102815222
3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 102816312
3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 102816958
3,5-difluoro-4-[(3S)-3-hydroxypiperidin-1-yl]benzonitrile
CID 107225503
3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 63092952
3-(2-ethylmorpholin-4-yl)-5-fluorobenzonitrile
CID 102815400
2-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methylpyridine-4-carbonitrile
CID 104969574
3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile
CID 114218418
2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile (CID 102816263) is 3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile is N#Cc1cc(F)cc(N2CCC(O)C2)c1.
What is the InChIKey of 3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile?
The InChIKey is WCIBSMQQZJCNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O/c12-9-3-8(6-13)4-10(5-9)14-2-1-11(15)7-14/h3-5,11,15H,1-2,7H2.
What are the key properties of 3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile?
3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile has a molecular weight of 206.22 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 102816263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).