5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile

C18H15F3N2O — CID 154751271

IUPAC5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CN2CC(O)CC2c2ccc(F)c(F)c2)ccc1F
InChIInChI=1S/C18H15F3N2O/c19-15-3-1-11(5-13(15)8-22)9-23-10-14(24)7-18(23)12-2-4-16(20)17(21)6-12/h1-6,14,18,24H,7,9-10H2
InChIKeyWMMOKRTUZVKGOQ-UHFFFAOYSA-N
MW332.33 g/mol
LogP3.28
Rot. Bonds3

About 5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile

5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 154751271) has the molecular formula C18H15F3N2O and a molecular weight of 332.33 g/mol. Its IUPAC name is 5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
PubChem CID154751271
Molecular FormulaC18H15F3N2O
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Name5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CN2CC(O)CC2c2ccc(F)c(F)c2)ccc1F
InChIInChI=1S/C18H15F3N2O/c19-15-3-1-11(5-13(15)8-22)9-23-10-14(24)7-18(23)12-2-4-16(20)17(21)6-12/h1-6,14,18,24H,7,9-10H2
InChIKeyWMMOKRTUZVKGOQ-UHFFFAOYSA-N
XLogP3.28
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 129350986
2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129447203
4-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 129350585
(3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol
CID 129350534
4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129480577
(3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 129350923
4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129471230
4-[2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129352098
(3S,5S)-1-[(1-cyclopentylpyrazol-3-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol
CID 129350541
4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 128990018
(3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 129350539
5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
CID 129350963

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile (CID 154751271) is 5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile is N#Cc1cc(CN2CC(O)CC2c2ccc(F)c(F)c2)ccc1F.
What is the InChIKey of 5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is WMMOKRTUZVKGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O/c19-15-3-1-11(5-13(15)8-22)9-23-10-14(24)7-18(23)12-2-4-16(20)17(21)6-12/h1-6,14,18,24H,7,9-10H2.
What are the key properties of 5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile?
5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 332.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 154751271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).