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

C15H18F2N2 — CID 67357941

IUPAC1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)N1CC(C#N)C(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
InChIKeyLSMMKNSKGIKZEZ-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.30
Rot. Bonds1

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

1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile (PubChem CID 67357941) has the molecular formula C15H18F2N2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile
PubChem CID67357941
Molecular FormulaC15H18F2N2
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)N1CC(C#N)C(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
InChIKeyLSMMKNSKGIKZEZ-UHFFFAOYSA-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

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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 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile (CID 67357941) is 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile is CC(C)(C)N1CC(C#N)C(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile?
The InChIKey is LSMMKNSKGIKZEZ-UHFFFAOYSA-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.
What are the key properties of 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile?
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 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 67357941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).