4-[(2S,3S)-3-ethyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile

C14H16F2N2O — CID 24808574

IUPAC4-[(2S,3S)-3-ethyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile
SMILESCC[C@]1(O)CCN(c2cc(F)c(C#N)c(F)c2)[C@H]1C
InChIInChI=1S/C14H16F2N2O/c1-3-14(19)4-5-18(9(14)2)10-6-12(15)11(8-17)13(16)7-10/h6-7,9,19H,3-5H2,1-2H3/t9-,14-/m0/s1
InChIKeyJUECXMPKMSYWEX-XPTSAGLGSA-N
MW266.29 g/mol
LogP2.58
Rot. Bonds2

About 4-[(2S,3S)-3-ethyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile

4-[(2S,3S)-3-ethyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile (PubChem CID 24808574) has the molecular formula C14H16F2N2O and a molecular weight of 266.29 g/mol. Its IUPAC name is 4-[(2S,3S)-3-ethyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(2S,3S)-3-ethyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile
PubChem CID24808574
Molecular FormulaC14H16F2N2O
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name4-[(2S,3S)-3-ethyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile
SMILESCC[C@]1(O)CCN(c2cc(F)c(C#N)c(F)c2)[C@H]1C
InChIInChI=1S/C14H16F2N2O/c1-3-14(19)4-5-18(9(14)2)10-6-12(15)11(8-17)13(16)7-10/h6-7,9,19H,3-5H2,1-2H3/t9-,14-/m0/s1
InChIKeyJUECXMPKMSYWEX-XPTSAGLGSA-N
XLogP2.58
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-3-ethyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[(2S,3S)-3-ethyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile (CID 24808574) is 4-[(2S,3S)-3-ethyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[(2S,3S)-3-ethyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[(2S,3S)-3-ethyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile is CC[C@]1(O)CCN(c2cc(F)c(C#N)c(F)c2)[C@H]1C.
What is the InChIKey of 4-[(2S,3S)-3-ethyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile?
The InChIKey is JUECXMPKMSYWEX-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H16F2N2O/c1-3-14(19)4-5-18(9(14)2)10-6-12(15)11(8-17)13(16)7-10/h6-7,9,19H,3-5H2,1-2H3/t9-,14-/m0/s1.
What are the key properties of 4-[(2S,3S)-3-ethyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile?
4-[(2S,3S)-3-ethyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile has a molecular weight of 266.29 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-3-ethyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 24808574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).