3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile

C15H19F2N3 — CID 106619820

IUPAC3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
SMILESCCCN(CC1CCCN1)c1c(F)cc(C#N)cc1F
InChIInChI=1S/C15H19F2N3/c1-2-6-20(10-12-4-3-5-19-12)15-13(16)7-11(9-18)8-14(15)17/h7-8,12,19H,2-6,10H2,1H3
InChIKeyHUGWUAGIMNAOCP-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.80
Rot. Bonds5

About 3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile

3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile (PubChem CID 106619820) has the molecular formula C15H19F2N3 and a molecular weight of 279.33 g/mol. Its IUPAC name is 3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
PubChem CID106619820
Molecular FormulaC15H19F2N3
Molecular Weight279.33 g/mol
Exact Mass279.15
IUPAC Name3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
SMILESCCCN(CC1CCCN1)c1c(F)cc(C#N)cc1F
InChIInChI=1S/C15H19F2N3/c1-2-6-20(10-12-4-3-5-19-12)15-13(16)7-11(9-18)8-14(15)17/h7-8,12,19H,2-6,10H2,1H3
InChIKeyHUGWUAGIMNAOCP-UHFFFAOYSA-N
XLogP2.80
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile
CID 106642506
3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 106619552
3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106635989
2-[propyl(pyrrolidin-2-ylmethyl)amino]pyrimidine-4-carbonitrile
CID 107552774
3-fluoro-5-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106635781
3-[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]-5-fluorobenzonitrile
CID 106620098
5-[piperidin-2-ylmethyl(propyl)amino]pyridine-2-carbonitrile
CID 106642589
4-(dibutylamino)-3,5-difluorobenzonitrile
CID 81282963
6-[ethyl(pyrrolidin-2-ylmethyl)amino]pyridine-3-carbonitrile
CID 106619350
3-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-5-fluorobenzonitrile
CID 106614926
4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile
CID 106600255
5,6-dimethyl-N-propyl-N-(pyrrolidin-2-ylmethyl)pyrazin-2-amine
CID 106619724

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile (CID 106619820) is 3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile is CCCN(CC1CCCN1)c1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
The InChIKey is HUGWUAGIMNAOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3/c1-2-6-20(10-12-4-3-5-19-12)15-13(16)7-11(9-18)8-14(15)17/h7-8,12,19H,2-6,10H2,1H3.
What are the key properties of 3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile has a molecular weight of 279.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 106619820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).