1-(3-chloro-4-fluorophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile

C13H14ClFN2 — CID 117018324

IUPAC1-(3-chloro-4-fluorophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
SMILESCC1(C)CC(C#N)CN1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN2/c1-13(2)6-9(7-16)8-17(13)10-3-4-12(15)11(14)5-10/h3-5,9H,6,8H2,1-2H3
InChIKeyVFHSXJIJFVFUTO-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.61
Rot. Bonds1

About 1-(3-chloro-4-fluorophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile

1-(3-chloro-4-fluorophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile (PubChem CID 117018324) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
PubChem CID117018324
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
SMILESCC1(C)CC(C#N)CN1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN2/c1-13(2)6-9(7-16)8-17(13)10-3-4-12(15)11(14)5-10/h3-5,9H,6,8H2,1-2H3
InChIKeyVFHSXJIJFVFUTO-UHFFFAOYSA-N
XLogP3.61
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
CID 117018322
1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile
CID 117020289
2-[1-(4-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile
CID 117018624
[1-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]methanol
CID 117017752
2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile
CID 117004802
1-(3-chloro-4-fluorophenyl)-3-methylpiperazine-2,5-dione
CID 64962916
1-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-2-one
CID 91070786
1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 39351516
1-(3-chloro-4-fluorophenyl)-3,3-difluoropyrrolidine
CID 117007618
1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine
CID 90124019
1-(3-chlorophenyl)-5,5-dimethylpyrrolidin-3-amine
CID 117018128
1-(3-chloro-4-methylphenyl)piperidine-4-carbonitrile
CID 117003345

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile (CID 117018324) is 1-(3-chloro-4-fluorophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile is CC1(C)CC(C#N)CN1c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile?
The InChIKey is VFHSXJIJFVFUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2/c1-13(2)6-9(7-16)8-17(13)10-3-4-12(15)11(14)5-10/h3-5,9H,6,8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile?
1-(3-chloro-4-fluorophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile has a molecular weight of 252.72 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 117018324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).