2-[[3-[(2,4,5-trifluorophenyl)methyl]phenyl]methylidene]propanedinitrile

C17H9F3N2 — CID 155561552

IUPAC2-[[3-[(2,4,5-trifluorophenyl)methyl]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccc(Cc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C17H9F3N2/c18-15-8-17(20)16(19)7-14(15)6-12-3-1-2-11(4-12)5-13(9-21)10-22/h1-5,7-8H,6H2
InChIKeyQHKCPTYMKVRRKN-UHFFFAOYSA-N
MW298.27 g/mol
LogP4.13
Rot. Bonds3

About 2-[[3-[(2,4,5-trifluorophenyl)methyl]phenyl]methylidene]propanedinitrile

2-[[3-[(2,4,5-trifluorophenyl)methyl]phenyl]methylidene]propanedinitrile (PubChem CID 155561552) has the molecular formula C17H9F3N2 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-[[3-[(2,4,5-trifluorophenyl)methyl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-[(2,4,5-trifluorophenyl)methyl]phenyl]methylidene]propanedinitrile
PubChem CID155561552
Molecular FormulaC17H9F3N2
Molecular Weight298.27 g/mol
Exact Mass298.07
IUPAC Name2-[[3-[(2,4,5-trifluorophenyl)methyl]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccc(Cc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C17H9F3N2/c18-15-8-17(20)16(19)7-14(15)6-12-3-1-2-11(4-12)5-13(9-21)10-22/h1-5,7-8H,6H2
InChIKeyQHKCPTYMKVRRKN-UHFFFAOYSA-N
XLogP4.13
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2,4,5-trifluorophenyl)methyl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-[(2,4,5-trifluorophenyl)methyl]phenyl]methylidene]propanedinitrile (CID 155561552) is 2-[[3-[(2,4,5-trifluorophenyl)methyl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-[(2,4,5-trifluorophenyl)methyl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-[(2,4,5-trifluorophenyl)methyl]phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cccc(Cc2cc(F)c(F)cc2F)c1.
What is the InChIKey of 2-[[3-[(2,4,5-trifluorophenyl)methyl]phenyl]methylidene]propanedinitrile?
The InChIKey is QHKCPTYMKVRRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N2/c18-15-8-17(20)16(19)7-14(15)6-12-3-1-2-11(4-12)5-13(9-21)10-22/h1-5,7-8H,6H2.
What are the key properties of 2-[[3-[(2,4,5-trifluorophenyl)methyl]phenyl]methylidene]propanedinitrile?
2-[[3-[(2,4,5-trifluorophenyl)methyl]phenyl]methylidene]propanedinitrile has a molecular weight of 298.27 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2,4,5-trifluorophenyl)methyl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 155561552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).