1-(3-fluoro-2-hydroxypropyl)-3-methylpyrrolidine-3-carbonitrile

C9H15FN2O — CID 164653430

IUPAC1-(3-fluoro-2-hydroxypropyl)-3-methylpyrrolidine-3-carbonitrile
SMILESCC1(C#N)CCN(CC(O)CF)C1
InChIInChI=1S/C9H15FN2O/c1-9(6-11)2-3-12(7-9)5-8(13)4-10/h8,13H,2-5,7H2,1H3
InChIKeyYZFQYPCBTLTEGG-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.55
Rot. Bonds3

About 1-(3-fluoro-2-hydroxypropyl)-3-methylpyrrolidine-3-carbonitrile

1-(3-fluoro-2-hydroxypropyl)-3-methylpyrrolidine-3-carbonitrile (PubChem CID 164653430) has the molecular formula C9H15FN2O and a molecular weight of 186.23 g/mol. Its IUPAC name is 1-(3-fluoro-2-hydroxypropyl)-3-methylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-fluoro-2-hydroxypropyl)-3-methylpyrrolidine-3-carbonitrile
PubChem CID164653430
Molecular FormulaC9H15FN2O
Molecular Weight186.23 g/mol
Exact Mass186.12
IUPAC Name1-(3-fluoro-2-hydroxypropyl)-3-methylpyrrolidine-3-carbonitrile
SMILESCC1(C#N)CCN(CC(O)CF)C1
InChIInChI=1S/C9H15FN2O/c1-9(6-11)2-3-12(7-9)5-8(13)4-10/h8,13H,2-5,7H2,1H3
InChIKeyYZFQYPCBTLTEGG-UHFFFAOYSA-N
XLogP0.55
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-hydroxypropyl)-3-methylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-(3-fluoro-2-hydroxypropyl)-3-methylpyrrolidine-3-carbonitrile (CID 164653430) is 1-(3-fluoro-2-hydroxypropyl)-3-methylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(3-fluoro-2-hydroxypropyl)-3-methylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(3-fluoro-2-hydroxypropyl)-3-methylpyrrolidine-3-carbonitrile is CC1(C#N)CCN(CC(O)CF)C1.
What is the InChIKey of 1-(3-fluoro-2-hydroxypropyl)-3-methylpyrrolidine-3-carbonitrile?
The InChIKey is YZFQYPCBTLTEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2O/c1-9(6-11)2-3-12(7-9)5-8(13)4-10/h8,13H,2-5,7H2,1H3.
What are the key properties of 1-(3-fluoro-2-hydroxypropyl)-3-methylpyrrolidine-3-carbonitrile?
1-(3-fluoro-2-hydroxypropyl)-3-methylpyrrolidine-3-carbonitrile has a molecular weight of 186.23 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-hydroxypropyl)-3-methylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 164653430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).