2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile

C13H16FN3 — CID 82014852

IUPAC2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile
SMILESCC1CC(Nc2ccc(F)cc2C#N)CN1C
InChIInChI=1S/C13H16FN3/c1-9-5-12(8-17(9)2)16-13-4-3-11(14)6-10(13)7-15/h3-4,6,9,12,16H,5,8H2,1-2H3
InChIKeyWBVJEJILASWULD-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.20
Rot. Bonds2

About 2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile

2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile (PubChem CID 82014852) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile
PubChem CID82014852
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile
SMILESCC1CC(Nc2ccc(F)cc2C#N)CN1C
InChIInChI=1S/C13H16FN3/c1-9-5-12(8-17(9)2)16-13-4-3-11(14)6-10(13)7-15/h3-4,6,9,12,16H,5,8H2,1-2H3
InChIKeyWBVJEJILASWULD-UHFFFAOYSA-N
XLogP2.20
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81465828
3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile
CID 114003381
5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile
CID 82015465
N-(3,5-difluorophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81466113
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-fluorobenzonitrile
CID 63672782
5-fluoro-2-[(3-methoxycyclopentyl)amino]benzonitrile
CID 103082053
1,5-dimethyl-N-(2,3,5-trifluorophenyl)pyrrolidin-3-amine
CID 81465856
5-fluoro-2-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile
CID 79034251
N-(5-bromo-2,4-difluorophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 102852892
N-(5-bromo-2-fluorophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81466120
2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile
CID 63996705
2-[(2,6-dimethylpiperidin-1-yl)amino]-5-fluorobenzonitrile
CID 83016022

Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile?
The IUPAC name of 2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile (CID 82014852) is 2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile is CC1CC(Nc2ccc(F)cc2C#N)CN1C.
What is the InChIKey of 2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile?
The InChIKey is WBVJEJILASWULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-9-5-12(8-17(9)2)16-13-4-3-11(14)6-10(13)7-15/h3-4,6,9,12,16H,5,8H2,1-2H3.
What are the key properties of 2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile?
2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile has a molecular weight of 233.29 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile is sourced from PubChem (CID 82014852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).