2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile

C28H5F16N3 — CID 173477283

IUPAC2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile
SMILESCc1c(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(F)c(F)c3F)C2=C(N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F
InChIInChI=1S/C28H5F16N3/c1-4-14(29)16(31)9(17(32)15(4)30)5(2-45)7-8(6(3-46)10-18(33)24(39)26(41)25(40)19(10)34)11(7)27(47)12-20(35)22(37)13(28(42,43)44)23(38)21(12)36/h47H2,1H3
InChIKeyGYGXAOPTKIOMGE-UHFFFAOYSA-N
MW687.34 g/mol
LogP8.46
Rot. Bonds3

About 2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile

2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile (PubChem CID 173477283) has the molecular formula C28H5F16N3 and a molecular weight of 687.34 g/mol. Its IUPAC name is 2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile
PubChem CID173477283
Molecular FormulaC28H5F16N3
Molecular Weight687.34 g/mol
Exact Mass687.02
IUPAC Name2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile
SMILESCc1c(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(F)c(F)c3F)C2=C(N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F
InChIInChI=1S/C28H5F16N3/c1-4-14(29)16(31)9(17(32)15(4)30)5(2-45)7-8(6(3-46)10-18(33)24(39)26(41)25(40)19(10)34)11(7)27(47)12-20(35)22(37)13(28(42,43)44)23(38)21(12)36/h47H2,1H3
InChIKeyGYGXAOPTKIOMGE-UHFFFAOYSA-N
XLogP8.46
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.34
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile?
The IUPAC name of 2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile (CID 173477283) is 2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile?
The canonical SMILES for 2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile is Cc1c(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(F)c(F)c3F)C2=C(N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F.
What is the InChIKey of 2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile?
The InChIKey is GYGXAOPTKIOMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H5F16N3/c1-4-14(29)16(31)9(17(32)15(4)30)5(2-45)7-8(6(3-46)10-18(33)24(39)26(41)25(40)19(10)34)11(7)27(47)12-20(35)22(37)13(28(42,43)44)23(38)21(12)36/h47H2,1H3.
What are the key properties of 2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile?
2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile has a molecular weight of 687.34 g/mol, XLogP of 8.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile is sourced from PubChem (CID 173477283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).