3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile

C15H19FN2 — CID 103823599

IUPAC3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile
SMILESCCCC1(CNCc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C15H19FN2/c1-2-5-15(6-7-15)11-18-10-13-4-3-12(9-17)8-14(13)16/h3-4,8,18H,2,5-7,10-11H2,1H3
InChIKeyXZHWWYQADYZIAX-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.37
Rot. Bonds6

About 3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile

3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile (PubChem CID 103823599) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile
PubChem CID103823599
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile
SMILESCCCC1(CNCc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C15H19FN2/c1-2-5-15(6-7-15)11-18-10-13-4-3-12(9-17)8-14(13)16/h3-4,8,18H,2,5-7,10-11H2,1H3
InChIKeyXZHWWYQADYZIAX-UHFFFAOYSA-N
XLogP3.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile
CID 107267339
4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
1-(4-chloro-2-fluorophenyl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 102609714
3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile
CID 114756535
N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide
CID 63359397
1,5-dimethyl-4-[[(1-propylcyclopropyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103762038
2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide
CID 43567000
3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile
CID 63964066
3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile
CID 114099212
4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile
CID 114480615
4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol
CID 113357947

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile (CID 103823599) is 3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile is CCCC1(CNCc2ccc(C#N)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile?
The InChIKey is XZHWWYQADYZIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2/c1-2-5-15(6-7-15)11-18-10-13-4-3-12(9-17)8-14(13)16/h3-4,8,18H,2,5-7,10-11H2,1H3.
What are the key properties of 3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile?
3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile has a molecular weight of 246.33 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 103823599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).