1,2,4-trichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene

C13H6Cl3F3 — CID 134622495

IUPAC1,2,4-trichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene
SMILESFc1ccc(-c2c(Cl)ccc(Cl)c2Cl)cc1C(F)F
InChIInChI=1S/C13H6Cl3F3/c14-8-2-3-9(15)12(16)11(8)6-1-4-10(17)7(5-6)13(18)19/h1-5,13H
InChIKeyOSLMZTILQWNIOU-UHFFFAOYSA-N
MW325.54 g/mol
LogP6.39
Rot. Bonds2

About 1,2,4-trichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene

1,2,4-trichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene (PubChem CID 134622495) has the molecular formula C13H6Cl3F3 and a molecular weight of 325.54 g/mol. Its IUPAC name is 1,2,4-trichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene.

Molecular Properties

Compound Name1,2,4-trichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene
PubChem CID134622495
Molecular FormulaC13H6Cl3F3
Molecular Weight325.54 g/mol
Exact Mass323.95
IUPAC Name1,2,4-trichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene
SMILESFc1ccc(-c2c(Cl)ccc(Cl)c2Cl)cc1C(F)F
InChIInChI=1S/C13H6Cl3F3/c14-8-2-3-9(15)12(16)11(8)6-1-4-10(17)7(5-6)13(18)19/h1-5,13H
InChIKeyOSLMZTILQWNIOU-UHFFFAOYSA-N
XLogP6.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,4-trichloro-3-(4-fluoro-3-iodophenyl)benzene
CID 118804732
1,2-dichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene
CID 118837736
2-[2-chloro-5-(2,3,6-trichlorophenyl)phenyl]-2-hydroxyacetic acid
CID 134633847
1,2-dichloro-4-[4-(difluoromethyl)-3-fluorophenyl]benzene
CID 134623230
1,2,4-trichloro-3-[3-(difluoromethyl)-2-fluorophenyl]benzene
CID 134622465
2,4-dichloro-1-[4-(difluoromethyl)-3-fluorophenyl]benzene
CID 119008035
1,2,3-trichloro-5-[4-chloro-2-(difluoromethyl)phenyl]benzene
CID 118809022
[3-chloro-5-(2,3,6-trichlorophenyl)phenyl]methanol
CID 134628956
1,2,4-trichloro-3-[3-(trifluoromethyl)phenyl]benzene
CID 119011151
1,2,3-trichloro-4-[2-(difluoromethyl)-4-fluorophenyl]benzene
CID 118854340
1,2,5-trichloro-3-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]benzene
CID 118818698
5-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpyridine
CID 175730479

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene?
The IUPAC name of 1,2,4-trichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene (CID 134622495) is 1,2,4-trichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene.
What is the SMILES notation for 1,2,4-trichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene?
The canonical SMILES for 1,2,4-trichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene is Fc1ccc(-c2c(Cl)ccc(Cl)c2Cl)cc1C(F)F.
What is the InChIKey of 1,2,4-trichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene?
The InChIKey is OSLMZTILQWNIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3F3/c14-8-2-3-9(15)12(16)11(8)6-1-4-10(17)7(5-6)13(18)19/h1-5,13H.
What are the key properties of 1,2,4-trichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene?
1,2,4-trichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene has a molecular weight of 325.54 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene is sourced from PubChem (CID 134622495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).