1-(3,5-dichloro-2,4-difluorophenyl)-2,2,2-trifluoroethanone;1,3-dichloro-2,4-difluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;methanidyl(triphenyl)phosphanium

C36H21Cl4F10OP — CID 158849851

IUPAC1-(3,5-dichloro-2,4-difluorophenyl)-2,2,2-trifluoroethanone;1,3-dichloro-2,4-difluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;methanidyl(triphenyl)phosphanium
SMILESC=C(c1cc(Cl)c(F)c(Cl)c1F)C(F)(F)F.O=C(c1cc(Cl)c(F)c(Cl)c1F)C(F)(F)F.[CH2-][P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H17P.C9H3Cl2F5.C8HCl2F5O/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-3(9(14,15)16)4-2-5(10)8(13)6(11)7(4)12;9-3-1-2(7(16)8(13,14)15)5(11)4(10)6(3)12/h2-16H,1H2;2H,1H2;1H
InChIKeyIZHQWGNTUGPVFE-UHFFFAOYSA-N
MW832.33 g/mol
LogP12.64
Rot. Bonds5

About 1-(3,5-dichloro-2,4-difluorophenyl)-2,2,2-trifluoroethanone;1,3-dichloro-2,4-difluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;methanidyl(triphenyl)phosphanium

1-(3,5-dichloro-2,4-difluorophenyl)-2,2,2-trifluoroethanone;1,3-dichloro-2,4-difluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;methanidyl(triphenyl)phosphanium (PubChem CID 158849851) has the molecular formula C36H21Cl4F10OP and a molecular weight of 832.33 g/mol. Its IUPAC name is 1-(3,5-dichloro-2,4-difluorophenyl)-2,2,2-trifluoroethanone;1,3-dichloro-2,4-difluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;methanidyl(triphenyl)phosphanium.

Molecular Properties

Compound Name1-(3,5-dichloro-2,4-difluorophenyl)-2,2,2-trifluoroethanone;1,3-dichloro-2,4-difluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;methanidyl(triphenyl)phosphanium
PubChem CID158849851
Molecular FormulaC36H21Cl4F10OP
Molecular Weight832.33 g/mol
Exact Mass829.99
IUPAC Name1-(3,5-dichloro-2,4-difluorophenyl)-2,2,2-trifluoroethanone;1,3-dichloro-2,4-difluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;methanidyl(triphenyl)phosphanium
SMILESC=C(c1cc(Cl)c(F)c(Cl)c1F)C(F)(F)F.O=C(c1cc(Cl)c(F)c(Cl)c1F)C(F)(F)F.[CH2-][P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H17P.C9H3Cl2F5.C8HCl2F5O/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-3(9(14,15)16)4-2-5(10)8(13)6(11)7(4)12;9-3-1-2(7(16)8(13,14)15)5(11)4(10)6(3)12/h2-16H,1H2;2H,1H2;1H
InChIKeyIZHQWGNTUGPVFE-UHFFFAOYSA-N
XLogP12.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.33
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-(3,5-dichloro-2,4-difluorophenyl)-2,2,2-trifluoroethanone;1,3-dichloro-2,4-difluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;methanidyl(triphenyl)phosphanium 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 1-(3,5-dichloro-2,4-difluorophenyl)-2,2,2-trifluoroethanone;1,3-dichloro-2,4-difluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;methanidyl(triphenyl)phosphanium?
The IUPAC name of 1-(3,5-dichloro-2,4-difluorophenyl)-2,2,2-trifluoroethanone;1,3-dichloro-2,4-difluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;methanidyl(triphenyl)phosphanium (CID 158849851) is 1-(3,5-dichloro-2,4-difluorophenyl)-2,2,2-trifluoroethanone;1,3-dichloro-2,4-difluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;methanidyl(triphenyl)phosphanium.
What is the SMILES notation for 1-(3,5-dichloro-2,4-difluorophenyl)-2,2,2-trifluoroethanone;1,3-dichloro-2,4-difluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;methanidyl(triphenyl)phosphanium?
The canonical SMILES for 1-(3,5-dichloro-2,4-difluorophenyl)-2,2,2-trifluoroethanone;1,3-dichloro-2,4-difluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;methanidyl(triphenyl)phosphanium is C=C(c1cc(Cl)c(F)c(Cl)c1F)C(F)(F)F.O=C(c1cc(Cl)c(F)c(Cl)c1F)C(F)(F)F.[CH2-][P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(3,5-dichloro-2,4-difluorophenyl)-2,2,2-trifluoroethanone;1,3-dichloro-2,4-difluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;methanidyl(triphenyl)phosphanium?
The InChIKey is IZHQWGNTUGPVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17P.C9H3Cl2F5.C8HCl2F5O/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-3(9(14,15)16)4-2-5(10)8(13)6(11)7(4)12;9-3-1-2(7(16)8(13,14)15)5(11)4(10)6(3)12/h2-16H,1H2;2H,1H2;1H.
What are the key properties of 1-(3,5-dichloro-2,4-difluorophenyl)-2,2,2-trifluoroethanone;1,3-dichloro-2,4-difluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;methanidyl(triphenyl)phosphanium?
1-(3,5-dichloro-2,4-difluorophenyl)-2,2,2-trifluoroethanone;1,3-dichloro-2,4-difluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;methanidyl(triphenyl)phosphanium has a molecular weight of 832.33 g/mol, XLogP of 12.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-2,4-difluorophenyl)-2,2,2-trifluoroethanone;1,3-dichloro-2,4-difluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;methanidyl(triphenyl)phosphanium is sourced from PubChem (CID 158849851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).