1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine

C21H32Cl3N — CID 132545970

IUPAC1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine
SMILESCC(C)c1cccc(C(C)C)c1N1C(C(Cl)(Cl)Cl)C(C)(C)CC1(C)C
InChIInChI=1S/C21H32Cl3N/c1-13(2)15-10-9-11-16(14(3)4)17(15)25-18(21(22,23)24)19(5,6)12-20(25,7)8/h9-11,13-14,18H,12H2,1-8H3
InChIKeyVJHVOVPPKPDZJJ-UHFFFAOYSA-N
MW404.85 g/mol
LogP7.69
Rot. Bonds3

About 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine

1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine (PubChem CID 132545970) has the molecular formula C21H32Cl3N and a molecular weight of 404.85 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine
PubChem CID132545970
Molecular FormulaC21H32Cl3N
Molecular Weight404.85 g/mol
Exact Mass403.16
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine
SMILESCC(C)c1cccc(C(C)C)c1N1C(C(Cl)(Cl)Cl)C(C)(C)CC1(C)C
InChIInChI=1S/C21H32Cl3N/c1-13(2)15-10-9-11-16(14(3)4)17(15)25-18(21(22,23)24)19(5,6)12-20(25,7)8/h9-11,13-14,18H,12H2,1-8H3
InChIKeyVJHVOVPPKPDZJJ-UHFFFAOYSA-N
XLogP7.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.85
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,5-pentamethylpyrrolidine
CID 155647792
[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane
CID 102338200
5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine]
CID 171439138
1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane
CID 171439150
5-[amino-(2,3,5,6-tetramethylphenyl)boranyl]-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidine
CID 146673220
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,4-dimethylimidazolidine
CID 71019583
[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-ylidene]phosphanide
CID 139125846
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidine
CID 171726440
2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione
CID 139160540
(4R)-1-[2,6-di(propan-2-yl)phenyl]-4-ethyl-2,2-dimethyl-4-propylpyrrolidine
CID 145493199
CID 177388074
CID 177388074

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine (CID 132545970) is 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine is CC(C)c1cccc(C(C)C)c1N1C(C(Cl)(Cl)Cl)C(C)(C)CC1(C)C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine?
The InChIKey is VJHVOVPPKPDZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32Cl3N/c1-13(2)15-10-9-11-16(14(3)4)17(15)25-18(21(22,23)24)19(5,6)12-20(25,7)8/h9-11,13-14,18H,12H2,1-8H3.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine?
1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine has a molecular weight of 404.85 g/mol, XLogP of 7.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine is sourced from PubChem (CID 132545970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).