4-(1-benzylpyrrolidin-3-yl)-2,5-difluorobenzonitrile

C18H16F2N2 — CID 19915203

IUPAC4-(1-benzylpyrrolidin-3-yl)-2,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(C2CCN(Cc3ccccc3)C2)cc1F
InChIInChI=1S/C18H16F2N2/c19-17-9-16(18(20)8-15(17)10-21)14-6-7-22(12-14)11-13-4-2-1-3-5-13/h1-5,8-9,14H,6-7,11-12H2
InChIKeyKVZIAZPMUNNIKS-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.83
Rot. Bonds3

About 4-(1-benzylpyrrolidin-3-yl)-2,5-difluorobenzonitrile

4-(1-benzylpyrrolidin-3-yl)-2,5-difluorobenzonitrile (PubChem CID 19915203) has the molecular formula C18H16F2N2 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-(1-benzylpyrrolidin-3-yl)-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(1-benzylpyrrolidin-3-yl)-2,5-difluorobenzonitrile
PubChem CID19915203
Molecular FormulaC18H16F2N2
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4-(1-benzylpyrrolidin-3-yl)-2,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(C2CCN(Cc3ccccc3)C2)cc1F
InChIInChI=1S/C18H16F2N2/c19-17-9-16(18(20)8-15(17)10-21)14-6-7-22(12-14)11-13-4-2-1-3-5-13/h1-5,8-9,14H,6-7,11-12H2
InChIKeyKVZIAZPMUNNIKS-UHFFFAOYSA-N
XLogP3.83
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpyrrolidin-3-yl)-2,5-difluorobenzonitrile?
The IUPAC name of 4-(1-benzylpyrrolidin-3-yl)-2,5-difluorobenzonitrile (CID 19915203) is 4-(1-benzylpyrrolidin-3-yl)-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-(1-benzylpyrrolidin-3-yl)-2,5-difluorobenzonitrile?
The canonical SMILES for 4-(1-benzylpyrrolidin-3-yl)-2,5-difluorobenzonitrile is N#Cc1cc(F)c(C2CCN(Cc3ccccc3)C2)cc1F.
What is the InChIKey of 4-(1-benzylpyrrolidin-3-yl)-2,5-difluorobenzonitrile?
The InChIKey is KVZIAZPMUNNIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2/c19-17-9-16(18(20)8-15(17)10-21)14-6-7-22(12-14)11-13-4-2-1-3-5-13/h1-5,8-9,14H,6-7,11-12H2.
What are the key properties of 4-(1-benzylpyrrolidin-3-yl)-2,5-difluorobenzonitrile?
4-(1-benzylpyrrolidin-3-yl)-2,5-difluorobenzonitrile has a molecular weight of 298.34 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpyrrolidin-3-yl)-2,5-difluorobenzonitrile is sourced from PubChem (CID 19915203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).