2-tert-butyl-4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carbonitrile

C15H20ClFN2 — CID 129059482

IUPAC2-tert-butyl-4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)C1NCC(C2=C(F)C(Cl)CC=C2)C1C#N
InChIInChI=1S/C15H20ClFN2/c1-15(2,3)14-10(7-18)11(8-19-14)9-5-4-6-12(16)13(9)17/h4-5,10-12,14,19H,6,8H2,1-3H3
InChIKeyBTKPSOOMUATVAG-UHFFFAOYSA-N
MW282.79 g/mol
LogP3.55
Rot. Bonds1

About 2-tert-butyl-4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carbonitrile

2-tert-butyl-4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carbonitrile (PubChem CID 129059482) has the molecular formula C15H20ClFN2 and a molecular weight of 282.79 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carbonitrile
PubChem CID129059482
Molecular FormulaC15H20ClFN2
Molecular Weight282.79 g/mol
Exact Mass282.13
IUPAC Name2-tert-butyl-4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)C1NCC(C2=C(F)C(Cl)CC=C2)C1C#N
InChIInChI=1S/C15H20ClFN2/c1-15(2,3)14-10(7-18)11(8-19-14)9-5-4-6-12(16)13(9)17/h4-5,10-12,14,19H,6,8H2,1-3H3
InChIKeyBTKPSOOMUATVAG-UHFFFAOYSA-N
XLogP3.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carbonitrile?
The IUPAC name of 2-tert-butyl-4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carbonitrile (CID 129059482) is 2-tert-butyl-4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 2-tert-butyl-4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 2-tert-butyl-4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carbonitrile is CC(C)(C)C1NCC(C2=C(F)C(Cl)CC=C2)C1C#N.
What is the InChIKey of 2-tert-butyl-4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carbonitrile?
The InChIKey is BTKPSOOMUATVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2/c1-15(2,3)14-10(7-18)11(8-19-14)9-5-4-6-12(16)13(9)17/h4-5,10-12,14,19H,6,8H2,1-3H3.
What are the key properties of 2-tert-butyl-4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carbonitrile?
2-tert-butyl-4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carbonitrile has a molecular weight of 282.79 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 129059482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).