4-(3-fluoro-3-methylpyrrolidin-1-yl)butanenitrile

C9H15FN2 — CID 131065294

IUPAC4-(3-fluoro-3-methylpyrrolidin-1-yl)butanenitrile
SMILESCC1(F)CCN(CCCC#N)C1
InChIInChI=1S/C9H15FN2/c1-9(10)4-7-12(8-9)6-3-2-5-11/h2-4,6-8H2,1H3
InChIKeyRTQZPZFMAOZZHI-UHFFFAOYSA-N
MW170.23 g/mol
LogP1.72
Rot. Bonds3

About 4-(3-fluoro-3-methylpyrrolidin-1-yl)butanenitrile

4-(3-fluoro-3-methylpyrrolidin-1-yl)butanenitrile (PubChem CID 131065294) has the molecular formula C9H15FN2 and a molecular weight of 170.23 g/mol. Its IUPAC name is 4-(3-fluoro-3-methylpyrrolidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(3-fluoro-3-methylpyrrolidin-1-yl)butanenitrile
PubChem CID131065294
Molecular FormulaC9H15FN2
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC Name4-(3-fluoro-3-methylpyrrolidin-1-yl)butanenitrile
SMILESCC1(F)CCN(CCCC#N)C1
InChIInChI=1S/C9H15FN2/c1-9(10)4-7-12(8-9)6-3-2-5-11/h2-4,6-8H2,1H3
InChIKeyRTQZPZFMAOZZHI-UHFFFAOYSA-N
XLogP1.72
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-amine;hydrochloride
CID 115020907
(3R)-3-fluoro-3-methyl-1-propylpyrrolidine
CID 177367853
3-fluoro-1-(2-iodoethyl)-3-methylpyrrolidine
CID 127002189
5-(3-fluoro-3-methylpyrrolidin-1-yl)pentanoic acid
CID 163404212
3-(3-methyl-3-propan-2-ylpyrrolidin-1-yl)propanenitrile
CID 170709237
5-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]pentanenitrile
CID 86778545
4-(2,7-diazaspiro[4.4]nonan-2-yl)butanenitrile
CID 130525832
4-(2-azaspiro[3.3]heptan-2-yl)butanenitrile
CID 79686982
3-(3-fluoro-3-methylpiperidin-1-yl)propan-1-ol
CID 126793849
5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile
CID 107404558
3-amino-1-(4-cyanobutyl)pyrrolidine-3-carboxylic acid
CID 107324753
5-(3-fluoro-3-methylpyrrolidin-1-yl)-2-formamidopentanoic acid
CID 175824284

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-3-methylpyrrolidin-1-yl)butanenitrile?
The IUPAC name of 4-(3-fluoro-3-methylpyrrolidin-1-yl)butanenitrile (CID 131065294) is 4-(3-fluoro-3-methylpyrrolidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(3-fluoro-3-methylpyrrolidin-1-yl)butanenitrile?
The canonical SMILES for 4-(3-fluoro-3-methylpyrrolidin-1-yl)butanenitrile is CC1(F)CCN(CCCC#N)C1.
What is the InChIKey of 4-(3-fluoro-3-methylpyrrolidin-1-yl)butanenitrile?
The InChIKey is RTQZPZFMAOZZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2/c1-9(10)4-7-12(8-9)6-3-2-5-11/h2-4,6-8H2,1H3.
What are the key properties of 4-(3-fluoro-3-methylpyrrolidin-1-yl)butanenitrile?
4-(3-fluoro-3-methylpyrrolidin-1-yl)butanenitrile has a molecular weight of 170.23 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-3-methylpyrrolidin-1-yl)butanenitrile is sourced from PubChem (CID 131065294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).