4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile

C17H21FN2O2 — CID 100704961

IUPAC4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCC[C@@H]2[C@@H]2COCC[C@@H]2O)c1
InChIInChI=1S/C17H21FN2O2/c18-15-4-3-12(9-19)8-13(15)10-20-6-1-2-16(20)14-11-22-7-5-17(14)21/h3-4,8,14,16-17,21H,1-2,5-7,10-11H2/t14-,16+,17-/m0/s1
InChIKeyYSUNSHHBTPHYCY-UAGQMJEPSA-N
MW304.36 g/mol
LogP2.06
Rot. Bonds3

About 4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile

4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 100704961) has the molecular formula C17H21FN2O2 and a molecular weight of 304.36 g/mol. Its IUPAC name is 4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID100704961
Molecular FormulaC17H21FN2O2
Molecular Weight304.36 g/mol
Exact Mass304.16
IUPAC Name4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCC[C@@H]2[C@@H]2COCC[C@@H]2O)c1
InChIInChI=1S/C17H21FN2O2/c18-15-4-3-12(9-19)8-13(15)10-20-6-1-2-16(20)14-11-22-7-5-17(14)21/h3-4,8,14,16-17,21H,1-2,5-7,10-11H2/t14-,16+,17-/m0/s1
InChIKeyYSUNSHHBTPHYCY-UAGQMJEPSA-N
XLogP2.06
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128965415
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile
CID 102726395
3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 55040035
4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 36800430
2-[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol
CID 114339484
methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 115670726
(2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 94589040
3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile
CID 129346535
3-[[(3S)-3-[(1S,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile
CID 129346536
3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 63256041
4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile
CID 79539115
4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 86953348

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile (CID 100704961) is 4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1ccc(F)c(CN2CCC[C@@H]2[C@@H]2COCC[C@@H]2O)c1.
What is the InChIKey of 4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is YSUNSHHBTPHYCY-UAGQMJEPSA-N. The full InChI is InChI=1S/C17H21FN2O2/c18-15-4-3-12(9-19)8-13(15)10-20-6-1-2-16(20)14-11-22-7-5-17(14)21/h3-4,8,14,16-17,21H,1-2,5-7,10-11H2/t14-,16+,17-/m0/s1.
What are the key properties of 4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile?
4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 304.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 100704961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).