3-fluoro-1-(2-methylpropyl)pyrrolidine-3-carbonitrile

C9H15FN2 — CID 131134151

IUPAC3-fluoro-1-(2-methylpropyl)pyrrolidine-3-carbonitrile
SMILESCC(C)CN1CCC(F)(C#N)C1
InChIInChI=1S/C9H15FN2/c1-8(2)5-12-4-3-9(10,6-11)7-12/h8H,3-5,7H2,1-2H3
InChIKeyIVTOTVQVRJTTFF-UHFFFAOYSA-N
MW170.23 g/mol
LogP1.58
Rot. Bonds2

About 3-fluoro-1-(2-methylpropyl)pyrrolidine-3-carbonitrile

3-fluoro-1-(2-methylpropyl)pyrrolidine-3-carbonitrile (PubChem CID 131134151) has the molecular formula C9H15FN2 and a molecular weight of 170.23 g/mol. Its IUPAC name is 3-fluoro-1-(2-methylpropyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name3-fluoro-1-(2-methylpropyl)pyrrolidine-3-carbonitrile
PubChem CID131134151
Molecular FormulaC9H15FN2
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC Name3-fluoro-1-(2-methylpropyl)pyrrolidine-3-carbonitrile
SMILESCC(C)CN1CCC(F)(C#N)C1
InChIInChI=1S/C9H15FN2/c1-8(2)5-12-4-3-9(10,6-11)7-12/h8H,3-5,7H2,1-2H3
InChIKeyIVTOTVQVRJTTFF-UHFFFAOYSA-N
XLogP1.58
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,8-bis(2-methylpropyl)-2,8-diazaspiro[4.5]decane
CID 129193421
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methylbutanenitrile
CID 116991652
CID 174109893
CID 174109893
3-fluoro-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-3-carbonitrile
CID 130735483
3-cyano-3-fluoro-N,N-dimethylpyrrolidine-1-carboxamide
CID 126992140
4,4-diethyl-1-(2-methylpropyl)piperidine;ethane
CID 154670691
4-methyl-1,4-bis(2-methylpropyl)piperidine
CID 176612276
1-acetyl-3-fluoropyrrolidine-3-carbonitrile
CID 126758837
3-ethyl-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid
CID 55222175
3-fluoro-1-(2-methylpropyl)-3-propan-2-ylazetidine
CID 174321952
1-(2,2-difluoroacetyl)-3-fluoropyrrolidine-3-carbonitrile
CID 131084206
(2S)-1-(3,3-difluoropyrrolidin-1-yl)propan-2-amine
CID 131212587

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(2-methylpropyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 3-fluoro-1-(2-methylpropyl)pyrrolidine-3-carbonitrile (CID 131134151) is 3-fluoro-1-(2-methylpropyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 3-fluoro-1-(2-methylpropyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 3-fluoro-1-(2-methylpropyl)pyrrolidine-3-carbonitrile is CC(C)CN1CCC(F)(C#N)C1.
What is the InChIKey of 3-fluoro-1-(2-methylpropyl)pyrrolidine-3-carbonitrile?
The InChIKey is IVTOTVQVRJTTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2/c1-8(2)5-12-4-3-9(10,6-11)7-12/h8H,3-5,7H2,1-2H3.
What are the key properties of 3-fluoro-1-(2-methylpropyl)pyrrolidine-3-carbonitrile?
3-fluoro-1-(2-methylpropyl)pyrrolidine-3-carbonitrile has a molecular weight of 170.23 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(2-methylpropyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 131134151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).