3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile

C15H14ClFN2O — CID 78823683

IUPAC3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1ccco1)Cc1c(F)cccc1Cl
InChIInChI=1S/C15H14ClFN2O/c16-14-5-1-6-15(17)13(14)11-19(8-3-7-18)10-12-4-2-9-20-12/h1-2,4-6,9H,3,8,10-11H2
InChIKeySEZOJBLMXYGOHE-UHFFFAOYSA-N
MW292.74 g/mol
LogP3.99
Rot. Bonds6

About 3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile

3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile (PubChem CID 78823683) has the molecular formula C15H14ClFN2O and a molecular weight of 292.74 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile
PubChem CID78823683
Molecular FormulaC15H14ClFN2O
Molecular Weight292.74 g/mol
Exact Mass292.08
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1ccco1)Cc1c(F)cccc1Cl
InChIInChI=1S/C15H14ClFN2O/c16-14-5-1-6-15(17)13(14)11-19(8-3-7-18)10-12-4-2-9-20-12/h1-2,4-6,9H,3,8,10-11H2
InChIKeySEZOJBLMXYGOHE-UHFFFAOYSA-N
XLogP3.99
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,6-dichlorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile
CID 78823733
2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-(2,6-dichlorophenyl)acetamide
CID 86910946
3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 78793486
3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile
CID 86911028
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 19120087
3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 3854860
N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
CID 19120147
3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63330764
3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile
CID 28728531
3-[cyclopropylmethyl-[(2,6-difluorophenyl)methyl]amino]propanenitrile
CID 84594228
N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
CID 19120148
2-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
CID 63679913

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile (CID 78823683) is 3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile is N#CCCN(Cc1ccco1)Cc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile?
The InChIKey is SEZOJBLMXYGOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O/c16-14-5-1-6-15(17)13(14)11-19(8-3-7-18)10-12-4-2-9-20-12/h1-2,4-6,9H,3,8,10-11H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile?
3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile has a molecular weight of 292.74 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 78823683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).