2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile

C17H23ClFN3 — CID 129059464

IUPAC2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(CCN)CC1NCC(c2cccc(Cl)c2F)C1C#N
InChIInChI=1S/C17H23ClFN3/c1-17(2,6-7-20)8-15-12(9-21)13(10-22-15)11-4-3-5-14(18)16(11)19/h3-5,12-13,15,22H,6-8,10,20H2,1-2H3
InChIKeyYMJRNMOJDYLREJ-UHFFFAOYSA-N
MW323.84 g/mol
LogP3.44
Rot. Bonds5

About 2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile

2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile (PubChem CID 129059464) has the molecular formula C17H23ClFN3 and a molecular weight of 323.84 g/mol. Its IUPAC name is 2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile
PubChem CID129059464
Molecular FormulaC17H23ClFN3
Molecular Weight323.84 g/mol
Exact Mass323.16
IUPAC Name2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(CCN)CC1NCC(c2cccc(Cl)c2F)C1C#N
InChIInChI=1S/C17H23ClFN3/c1-17(2,6-7-20)8-15-12(9-21)13(10-22-15)11-4-3-5-14(18)16(11)19/h3-5,12-13,15,22H,6-8,10,20H2,1-2H3
InChIKeyYMJRNMOJDYLREJ-UHFFFAOYSA-N
XLogP3.44
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.84
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile
CID 129059689
4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile
CID 129059448
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)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide
CID 145021337
2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidin-3-amine
CID 129059415
4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile
CID 129059491
4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile
CID 129059735
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 2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile (CID 129059464) is 2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile is CC(C)(CCN)CC1NCC(c2cccc(Cl)c2F)C1C#N.
What is the InChIKey of 2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile?
The InChIKey is YMJRNMOJDYLREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3/c1-17(2,6-7-20)8-15-12(9-21)13(10-22-15)11-4-3-5-14(18)16(11)19/h3-5,12-13,15,22H,6-8,10,20H2,1-2H3.
What are the key properties of 2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile?
2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile has a molecular weight of 323.84 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 129059464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).