2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile

C15H18ClFN2 — CID 129059481

IUPAC2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)C1NCC(c2cccc(Cl)c2F)C1C#N
InChIInChI=1S/C15H18ClFN2/c1-15(2,3)14-10(7-18)11(8-19-14)9-5-4-6-12(16)13(9)17/h4-6,10-11,14,19H,8H2,1-3H3
InChIKeyMLORBTAURSKYBA-UHFFFAOYSA-N
MW280.77 g/mol
LogP3.72
Rot. Bonds1

About 2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile

2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile (PubChem CID 129059481) has the molecular formula C15H18ClFN2 and a molecular weight of 280.77 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile
PubChem CID129059481
Molecular FormulaC15H18ClFN2
Molecular Weight280.77 g/mol
Exact Mass280.11
IUPAC Name2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)C1NCC(c2cccc(Cl)c2F)C1C#N
InChIInChI=1S/C15H18ClFN2/c1-15(2,3)14-10(7-18)11(8-19-14)9-5-4-6-12(16)13(9)17/h4-6,10-11,14,19H,8H2,1-3H3
InChIKeyMLORBTAURSKYBA-UHFFFAOYSA-N
XLogP3.72
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.77
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile (CID 129059481) is 2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile is CC(C)(C)C1NCC(c2cccc(Cl)c2F)C1C#N.
What is the InChIKey of 2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile?
The InChIKey is MLORBTAURSKYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2/c1-15(2,3)14-10(7-18)11(8-19-14)9-5-4-6-12(16)13(9)17/h4-6,10-11,14,19H,8H2,1-3H3.
What are the key properties of 2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile?
2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile has a molecular weight of 280.77 g/mol, XLogP of 3.72, 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-fluorophenyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 129059481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).