1-chloro-3,4-difluoro-2-(trichloromethyl)-5-(trifluoromethyl)benzene

C8HCl4F5 — CID 44717491

IUPAC1-chloro-3,4-difluoro-2-(trichloromethyl)-5-(trifluoromethyl)benzene
SMILESFc1c(C(F)(F)F)cc(Cl)c(C(Cl)(Cl)Cl)c1F
InChIInChI=1S/C8HCl4F5/c9-3-1-2(8(15,16)17)5(13)6(14)4(3)7(10,11)12/h1H
InChIKeyPEHVDMJTRUESJC-UHFFFAOYSA-N
MW333.90 g/mol
LogP5.46
Rot. Bonds

About 1-chloro-3,4-difluoro-2-(trichloromethyl)-5-(trifluoromethyl)benzene

1-chloro-3,4-difluoro-2-(trichloromethyl)-5-(trifluoromethyl)benzene (PubChem CID 44717491) has the molecular formula C8HCl4F5 and a molecular weight of 333.90 g/mol. Its IUPAC name is 1-chloro-3,4-difluoro-2-(trichloromethyl)-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-3,4-difluoro-2-(trichloromethyl)-5-(trifluoromethyl)benzene
PubChem CID44717491
Molecular FormulaC8HCl4F5
Molecular Weight333.90 g/mol
Exact Mass331.88
IUPAC Name1-chloro-3,4-difluoro-2-(trichloromethyl)-5-(trifluoromethyl)benzene
SMILESFc1c(C(F)(F)F)cc(Cl)c(C(Cl)(Cl)Cl)c1F
InChIInChI=1S/C8HCl4F5/c9-3-1-2(8(15,16)17)5(13)6(14)4(3)7(10,11)12/h1H
InChIKeyPEHVDMJTRUESJC-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.90
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,4-difluoro-2-(trichloromethyl)-5-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-3,4-difluoro-2-(trichloromethyl)-5-(trifluoromethyl)benzene (CID 44717491) is 1-chloro-3,4-difluoro-2-(trichloromethyl)-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-3,4-difluoro-2-(trichloromethyl)-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-3,4-difluoro-2-(trichloromethyl)-5-(trifluoromethyl)benzene is Fc1c(C(F)(F)F)cc(Cl)c(C(Cl)(Cl)Cl)c1F.
What is the InChIKey of 1-chloro-3,4-difluoro-2-(trichloromethyl)-5-(trifluoromethyl)benzene?
The InChIKey is PEHVDMJTRUESJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HCl4F5/c9-3-1-2(8(15,16)17)5(13)6(14)4(3)7(10,11)12/h1H.
What are the key properties of 1-chloro-3,4-difluoro-2-(trichloromethyl)-5-(trifluoromethyl)benzene?
1-chloro-3,4-difluoro-2-(trichloromethyl)-5-(trifluoromethyl)benzene has a molecular weight of 333.90 g/mol, XLogP of 5.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,4-difluoro-2-(trichloromethyl)-5-(trifluoromethyl)benzene is sourced from PubChem (CID 44717491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).