2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile

C23Cl6F15N — CID 175250843

IUPAC2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl)(c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl)c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl
InChIInChI=1S/C23Cl6F15N/c24-8-2(9(25)15(31)5(14(8)30)21(36,37)38)20(1-45,3-10(26)16(32)6(22(39,40)41)17(33)11(3)27)4-12(28)18(34)7(23(42,43)44)19(35)13(4)29
InChIKeyWEWHLIVRFKIIND-UHFFFAOYSA-N
MW787.95 g/mol
LogP12.36
Rot. Bonds3

About 2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile

2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 175250843) has the molecular formula C23Cl6F15N and a molecular weight of 787.95 g/mol. Its IUPAC name is 2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile
PubChem CID175250843
Molecular FormulaC23Cl6F15N
Molecular Weight787.95 g/mol
Exact Mass784.79
IUPAC Name2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl)(c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl)c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl
InChIInChI=1S/C23Cl6F15N/c24-8-2(9(25)15(31)5(14(8)30)21(36,37)38)20(1-45,3-10(26)16(32)6(22(39,40)41)17(33)11(3)27)4-12(28)18(34)7(23(42,43)44)19(35)13(4)29
InChIKeyWEWHLIVRFKIIND-UHFFFAOYSA-N
XLogP12.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.95
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]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 2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile (CID 175250843) is 2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile is N#CC(c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl)(c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl)c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl.
What is the InChIKey of 2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is WEWHLIVRFKIIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23Cl6F15N/c24-8-2(9(25)15(31)5(14(8)30)21(36,37)38)20(1-45,3-10(26)16(32)6(22(39,40)41)17(33)11(3)27)4-12(28)18(34)7(23(42,43)44)19(35)13(4)29.
What are the key properties of 2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile?
2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 787.95 g/mol, XLogP of 12.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 175250843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).