3-[1-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]ethyl]benzonitrile

C17H15F3N2O — CID 75388921

IUPAC3-[1-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]ethyl]benzonitrile
SMILESCC(NCc1ccc(OC(F)F)c(F)c1)c1cccc(C#N)c1
InChIInChI=1S/C17H15F3N2O/c1-11(14-4-2-3-12(7-14)9-21)22-10-13-5-6-16(15(18)8-13)23-17(19)20/h2-8,11,17,22H,10H2,1H3
InChIKeyDANVETYDWUZMHA-UHFFFAOYSA-N
MW320.31 g/mol
LogP4.15
Rot. Bonds6

About 3-[1-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]ethyl]benzonitrile

3-[1-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]ethyl]benzonitrile (PubChem CID 75388921) has the molecular formula C17H15F3N2O and a molecular weight of 320.31 g/mol. Its IUPAC name is 3-[1-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]ethyl]benzonitrile
PubChem CID75388921
Molecular FormulaC17H15F3N2O
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC Name3-[1-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]ethyl]benzonitrile
SMILESCC(NCc1ccc(OC(F)F)c(F)c1)c1cccc(C#N)c1
InChIInChI=1S/C17H15F3N2O/c1-11(14-4-2-3-12(7-14)9-21)22-10-13-5-6-16(15(18)8-13)23-17(19)20/h2-8,11,17,22H,10H2,1H3
InChIKeyDANVETYDWUZMHA-UHFFFAOYSA-N
XLogP4.15
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]ethyl]benzonitrile (CID 75388921) is 3-[1-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]ethyl]benzonitrile is CC(NCc1ccc(OC(F)F)c(F)c1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]ethyl]benzonitrile?
The InChIKey is DANVETYDWUZMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O/c1-11(14-4-2-3-12(7-14)9-21)22-10-13-5-6-16(15(18)8-13)23-17(19)20/h2-8,11,17,22H,10H2,1H3.
What are the key properties of 3-[1-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]ethyl]benzonitrile?
3-[1-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]ethyl]benzonitrile has a molecular weight of 320.31 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]ethyl]benzonitrile is sourced from PubChem (CID 75388921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).