2-[5-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile

C14H16F2N2 — CID 138494332

IUPAC2-[5-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)C1CCC(c2cc(F)cc(F)c2)N1
InChIInChI=1S/C14H16F2N2/c1-14(2,8-17)13-4-3-12(18-13)9-5-10(15)7-11(16)6-9/h5-7,12-13,18H,3-4H2,1-2H3
InChIKeyORKPXNFEAJYRDW-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.31
Rot. Bonds2

About 2-[5-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile

2-[5-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile (PubChem CID 138494332) has the molecular formula C14H16F2N2 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-[5-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
PubChem CID138494332
Molecular FormulaC14H16F2N2
Molecular Weight250.29 g/mol
Exact Mass250.13
IUPAC Name2-[5-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)C1CCC(c2cc(F)cc(F)c2)N1
InChIInChI=1S/C14H16F2N2/c1-14(2,8-17)13-4-3-12(18-13)9-5-10(15)7-11(16)6-9/h5-7,12-13,18H,3-4H2,1-2H3
InChIKeyORKPXNFEAJYRDW-UHFFFAOYSA-N
XLogP3.31
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile (CID 138494332) is 2-[5-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile is CC(C)(C#N)C1CCC(c2cc(F)cc(F)c2)N1.
What is the InChIKey of 2-[5-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
The InChIKey is ORKPXNFEAJYRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2/c1-14(2,8-17)13-4-3-12(18-13)9-5-10(15)7-11(16)6-9/h5-7,12-13,18H,3-4H2,1-2H3.
What are the key properties of 2-[5-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
2-[5-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile has a molecular weight of 250.29 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 138494332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).