4-[[2-fluoroethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile

C17H16F2N2 — CID 71866091

IUPAC4-[[2-fluoroethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN(CCF)Cc2cccc(F)c2)cc1
InChIInChI=1S/C17H16F2N2/c18-8-9-21(13-16-2-1-3-17(19)10-16)12-15-6-4-14(11-20)5-7-15/h1-7,10H,8-9,12-13H2
InChIKeyGZWJUXZWOALEMM-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.67
Rot. Bonds6

About 4-[[2-fluoroethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile

4-[[2-fluoroethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile (PubChem CID 71866091) has the molecular formula C17H16F2N2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[[2-fluoroethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-fluoroethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
PubChem CID71866091
Molecular FormulaC17H16F2N2
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-[[2-fluoroethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN(CCF)Cc2cccc(F)c2)cc1
InChIInChI=1S/C17H16F2N2/c18-8-9-21(13-16-2-1-3-17(19)10-16)12-15-6-4-14(11-20)5-7-15/h1-7,10H,8-9,12-13H2
InChIKeyGZWJUXZWOALEMM-UHFFFAOYSA-N
XLogP3.67
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoroethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[2-fluoroethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile (CID 71866091) is 4-[[2-fluoroethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-fluoroethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[2-fluoroethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile is N#Cc1ccc(CN(CCF)Cc2cccc(F)c2)cc1.
What is the InChIKey of 4-[[2-fluoroethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile?
The InChIKey is GZWJUXZWOALEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2/c18-8-9-21(13-16-2-1-3-17(19)10-16)12-15-6-4-14(11-20)5-7-15/h1-7,10H,8-9,12-13H2.
What are the key properties of 4-[[2-fluoroethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile?
4-[[2-fluoroethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile has a molecular weight of 286.33 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoroethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 71866091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).