4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile

C15H20FN3 — CID 62885935

IUPAC4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
SMILESCN(C)CC1CCCN1Cc1ccc(C#N)cc1F
InChIInChI=1S/C15H20FN3/c1-18(2)11-14-4-3-7-19(14)10-13-6-5-12(9-17)8-15(13)16/h5-6,8,14H,3-4,7,10-11H2,1-2H3
InChIKeyJLNNBWNWRVWLJO-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.22
Rot. Bonds4

About 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile

4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile (PubChem CID 62885935) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
PubChem CID62885935
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
SMILESCN(C)CC1CCCN1Cc1ccc(C#N)cc1F
InChIInChI=1S/C15H20FN3/c1-18(2)11-14-4-3-7-19(14)10-13-6-5-12(9-17)8-15(13)16/h5-6,8,14H,3-4,7,10-11H2,1-2H3
InChIKeyJLNNBWNWRVWLJO-UHFFFAOYSA-N
XLogP2.22
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile (CID 62885935) is 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile is CN(C)CC1CCCN1Cc1ccc(C#N)cc1F.
What is the InChIKey of 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile?
The InChIKey is JLNNBWNWRVWLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c1-18(2)11-14-4-3-7-19(14)10-13-6-5-12(9-17)8-15(13)16/h5-6,8,14H,3-4,7,10-11H2,1-2H3.
What are the key properties of 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile?
4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 261.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 62885935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).