4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile

C17H22ClFN2 — CID 129059735

IUPAC4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile
SMILESCC(C)(C)CC1NCC(c2cccc(Cl)c2F)C1(C)C#N
InChIInChI=1S/C17H22ClFN2/c1-16(2,3)8-14-17(4,10-20)12(9-21-14)11-6-5-7-13(18)15(11)19/h5-7,12,14,21H,8-9H2,1-4H3
InChIKeyRGBBFLGZTOMPOM-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.50
Rot. Bonds2

About 4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile

4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile (PubChem CID 129059735) has the molecular formula C17H22ClFN2 and a molecular weight of 308.83 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile
PubChem CID129059735
Molecular FormulaC17H22ClFN2
Molecular Weight308.83 g/mol
Exact Mass308.15
IUPAC Name4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile
SMILESCC(C)(C)CC1NCC(c2cccc(Cl)c2F)C1(C)C#N
InChIInChI=1S/C17H22ClFN2/c1-16(2,3)8-14-17(4,10-20)12(9-21-14)11-6-5-7-13(18)15(11)19/h5-7,12,14,21H,8-9H2,1-4H3
InChIKeyRGBBFLGZTOMPOM-UHFFFAOYSA-N
XLogP4.50
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 58222861
(3R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde
CID 143958793
(3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 129059326
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile
CID 173046068
tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 67296858
2-[(2S,3R,4S)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]acetic acid
CID 51355303
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;ethane
CID 138958210
2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile
CID 129059464
4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile
CID 129059689
4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile
CID 129059491

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile?
The IUPAC name of 4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile (CID 129059735) is 4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile is CC(C)(C)CC1NCC(c2cccc(Cl)c2F)C1(C)C#N.
What is the InChIKey of 4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile?
The InChIKey is RGBBFLGZTOMPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2/c1-16(2,3)8-14-17(4,10-20)12(9-21-14)11-6-5-7-13(18)15(11)19/h5-7,12,14,21H,8-9H2,1-4H3.
What are the key properties of 4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile?
4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile has a molecular weight of 308.83 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 129059735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).