4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile

C18H24ClFN2 — CID 129059689

IUPAC4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile
SMILESCCC(C)(CC)CC1NCC(c2cccc(Cl)c2F)C1C#N
InChIInChI=1S/C18H24ClFN2/c1-4-18(3,5-2)9-16-13(10-21)14(11-22-16)12-7-6-8-15(19)17(12)20/h6-8,13-14,16,22H,4-5,9,11H2,1-3H3
InChIKeyPGGVYHGTJNSLFT-UHFFFAOYSA-N
MW322.86 g/mol
LogP4.89
Rot. Bonds5

About 4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile

4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile (PubChem CID 129059689) has the molecular formula C18H24ClFN2 and a molecular weight of 322.86 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile
PubChem CID129059689
Molecular FormulaC18H24ClFN2
Molecular Weight322.86 g/mol
Exact Mass322.16
IUPAC Name4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile
SMILESCCC(C)(CC)CC1NCC(c2cccc(Cl)c2F)C1C#N
InChIInChI=1S/C18H24ClFN2/c1-4-18(3,5-2)9-16-13(10-21)14(11-22-16)12-7-6-8-15(19)17(12)20/h6-8,13-14,16,22H,4-5,9,11H2,1-3H3
InChIKeyPGGVYHGTJNSLFT-UHFFFAOYSA-N
XLogP4.89
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile
CID 129059448
2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile
CID 129059464
3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol
CID 129059515
4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylbut-3-enyl)pyrrolidin-3-amine
CID 129059432
1-chloro-3-fluorobenzene;4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethane;3-methoxy-N-methyl-4-(methylamino)benzamide
CID 145381924
1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate
CID 144686450
4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile
CID 129059491
2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidin-3-amine
CID 129059415
4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile
CID 129059735
4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide
CID 145021337
3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine
CID 130874669
(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 58222861

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile (CID 129059689) is 4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile is CCC(C)(CC)CC1NCC(c2cccc(Cl)c2F)C1C#N.
What is the InChIKey of 4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile?
The InChIKey is PGGVYHGTJNSLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2/c1-4-18(3,5-2)9-16-13(10-21)14(11-22-16)12-7-6-8-15(19)17(12)20/h6-8,13-14,16,22H,4-5,9,11H2,1-3H3.
What are the key properties of 4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile?
4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile has a molecular weight of 322.86 g/mol, XLogP of 4.89, 5 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-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 129059689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).