3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile

C15H20FN3 — CID 102816061

IUPAC3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile
SMILESCC(C)N1CCC(CNc2cc(F)cc(C#N)c2)C1
InChIInChI=1S/C15H20FN3/c1-11(2)19-4-3-12(10-19)9-18-15-6-13(8-17)5-14(16)7-15/h5-7,11-12,18H,3-4,9-10H2,1-2H3
InChIKeyWLRJPRJAMBMDML-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.84
Rot. Bonds4

About 3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile

3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile (PubChem CID 102816061) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile
PubChem CID102816061
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile
SMILESCC(C)N1CCC(CNc2cc(F)cc(C#N)c2)C1
InChIInChI=1S/C15H20FN3/c1-11(2)19-4-3-12(10-19)9-18-15-6-13(8-17)5-14(16)7-15/h5-7,11-12,18H,3-4,9-10H2,1-2H3
InChIKeyWLRJPRJAMBMDML-UHFFFAOYSA-N
XLogP2.84
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-ethylpiperidin-4-yl)methylamino]-5-fluorobenzonitrile
CID 102815985
2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyridine-4-carbonitrile
CID 114766146
3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 114138233
4-[(3-cyano-5-fluoroanilino)methyl]cyclohexane-1-carboxylic acid
CID 172582962
3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile
CID 61207369
5-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyridine-3,5-diamine
CID 104534038
3-(2-cyclobutylethylamino)-5-fluorobenzonitrile
CID 102817361
2-methoxy-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,4-diamine
CID 63676271
5-ethoxy-3-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine
CID 80739390
3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]cyclopent-2-en-1-one
CID 104788342
3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile
CID 102815946
4-fluoro-5-methyl-1-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,2-diamine
CID 103590249

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile?
The IUPAC name of 3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile (CID 102816061) is 3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile is CC(C)N1CCC(CNc2cc(F)cc(C#N)c2)C1.
What is the InChIKey of 3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile?
The InChIKey is WLRJPRJAMBMDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c1-11(2)19-4-3-12(10-19)9-18-15-6-13(8-17)5-14(16)7-15/h5-7,11-12,18H,3-4,9-10H2,1-2H3.
What are the key properties of 3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile?
3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile has a molecular weight of 261.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 102816061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).