1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene

C13H4Cl5F3 — CID 134617383

IUPAC1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene
SMILESFC(F)(F)c1cccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1
InChIInChI=1S/C13H4Cl5F3/c14-8-7(9(15)11(17)12(18)10(8)16)5-2-1-3-6(4-5)13(19,20)21/h1-4H
InChIKeyLBCFTMGEJWXTME-UHFFFAOYSA-N
MW394.43 g/mol
LogP7.64
Rot. Bonds1

About 1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene

1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene (PubChem CID 134617383) has the molecular formula C13H4Cl5F3 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene
PubChem CID134617383
Molecular FormulaC13H4Cl5F3
Molecular Weight394.43 g/mol
Exact Mass391.87
IUPAC Name1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene
SMILESFC(F)(F)c1cccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1
InChIInChI=1S/C13H4Cl5F3/c14-8-7(9(15)11(17)12(18)10(8)16)5-2-1-3-6(4-5)13(19,20)21/h1-4H
InChIKeyLBCFTMGEJWXTME-UHFFFAOYSA-N
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,4-trichloro-3-[3-(trifluoromethyl)phenyl]benzene
CID 119011151
1,3-bis(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 57112029
1,3,5-trifluoro-2-[3-(trifluoromethyl)phenyl]benzene
CID 119010297
1,2,3,4,5-pentachloro-6-[4-(trifluoromethyl)phenyl]benzene
CID 118809445
4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium
CID 23345832
2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]pyridine
CID 119006662
2-chloro-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 57468661
2-chloro-5-[3-(trifluoromethyl)phenyl]aniline
CID 62909928
1,4-dichloro-2-[3-(trifluoromethyl)phenyl]benzene
CID 118992050
4-bromo-1-chloro-2-[3-(trifluoromethyl)phenyl]benzene
CID 173139448
1-(difluoromethyl)-3-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 119002321
5-chloro-2-[3-(trifluoromethyl)phenyl]aniline
CID 79018103

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene (CID 134617383) is 1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene is FC(F)(F)c1cccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1.
What is the InChIKey of 1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene?
The InChIKey is LBCFTMGEJWXTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Cl5F3/c14-8-7(9(15)11(17)12(18)10(8)16)5-2-1-3-6(4-5)13(19,20)21/h1-4H.
What are the key properties of 1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene?
1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene has a molecular weight of 394.43 g/mol, XLogP of 7.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 134617383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).