(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile

C15H18F2N2 — CID 11219272

IUPAC(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)N1C[C@@H](C#N)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C15H18F2N2/c1-15(2,3)19-8-10(7-18)13(9-19)12-5-4-11(16)6-14(12)17/h4-6,10,13H,8-9H2,1-3H3/t10-,13-/m1/s1
InChIKeyLSMMKNSKGIKZEZ-ZWNOBZJWSA-N
MW264.32 g/mol
LogP3.30
Rot. Bonds1

About (3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile

(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile (PubChem CID 11219272) has the molecular formula C15H18F2N2 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile
PubChem CID11219272
Molecular FormulaC15H18F2N2
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)N1C[C@@H](C#N)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C15H18F2N2/c1-15(2,3)19-8-10(7-18)13(9-19)12-5-4-11(16)6-14(12)17/h4-6,10,13H,8-9H2,1-3H3/t10-,13-/m1/s1
InChIKeyLSMMKNSKGIKZEZ-ZWNOBZJWSA-N
XLogP3.30
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Dimethylamino)-2-phenylbutyronitrile
CID 39739
3-Phenyl-1-propyl-pyrrolidine
CID 12101308
1-Propyl-3-(3-trifluoromethyl-phenyl)-pyrrolidine
CID 44460502
1-[2-(3-Fluorophenyl)ethyl]pyrrolidine
CID 70692139
1-Methyl-3-phenylpyrrolidine
CID 3791681
[2-(4-Fluoro-phenyl)-ethyl]-methyl-(2-pyrrolidin-1-yl-ethyl)-amine
CID 10354750
[2-(3-Fluoro-phenyl)-ethyl]-methyl-(2-pyrrolidin-1-yl-ethyl)-amine
CID 10422239
Valeronitrile, 5-(dimethylamino)-2-phenyl-
CID 202433
(1S,5R,6R)-6-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 176230570
(1S,5R,6R)-6-(2-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 176230582
(1S,5R,6R)-6-(3-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 176230600
5-(Dimethylamino)-2-(4-fluorophenyl)pentanenitrile
CID 56840740

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile (CID 11219272) is (3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile is CC(C)(C)N1C[C@@H](C#N)[C@H](c2ccc(F)cc2F)C1.
What is the InChIKey of (3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile?
The InChIKey is LSMMKNSKGIKZEZ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H18F2N2/c1-15(2,3)19-8-10(7-18)13(9-19)12-5-4-11(16)6-14(12)17/h4-6,10,13H,8-9H2,1-3H3/t10-,13-/m1/s1.
What are the key properties of (3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile?
(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile has a molecular weight of 264.32 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 11219272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).