2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methylbutanenitrile

C10H16F2N2 — CID 116991652

IUPAC2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)CN1CCC(F)(F)C1
InChIInChI=1S/C10H16F2N2/c1-8(2)9(5-13)6-14-4-3-10(11,12)7-14/h8-9H,3-4,6-7H2,1-2H3
InChIKeyDKBGUGACWNRDPZ-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.12
Rot. Bonds3

About 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methylbutanenitrile

2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methylbutanenitrile (PubChem CID 116991652) has the molecular formula C10H16F2N2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methylbutanenitrile
PubChem CID116991652
Molecular FormulaC10H16F2N2
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)CN1CCC(F)(F)C1
InChIInChI=1S/C10H16F2N2/c1-8(2)9(5-13)6-14-4-3-10(11,12)7-14/h8-9H,3-4,6-7H2,1-2H3
InChIKeyDKBGUGACWNRDPZ-UHFFFAOYSA-N
XLogP2.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methylbutanenitrile (CID 116991652) is 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methylbutanenitrile is CC(C)C(C#N)CN1CCC(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methylbutanenitrile?
The InChIKey is DKBGUGACWNRDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2/c1-8(2)9(5-13)6-14-4-3-10(11,12)7-14/h8-9H,3-4,6-7H2,1-2H3.
What are the key properties of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methylbutanenitrile?
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methylbutanenitrile has a molecular weight of 202.25 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116991652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).