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

C13H6Cl3F3 — CID 118854340

IUPAC1,2,3-trichloro-4-[2-(difluoromethyl)-4-fluorophenyl]benzene
SMILESFc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(C(F)F)c1
InChIInChI=1S/C13H6Cl3F3/c14-10-4-3-8(11(15)12(10)16)7-2-1-6(17)5-9(7)13(18)19/h1-5,13H
InChIKeyXJRNQYLHENDISN-UHFFFAOYSA-N
MW325.54 g/mol
LogP6.39
Rot. Bonds2

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

1,2,3-trichloro-4-[2-(difluoromethyl)-4-fluorophenyl]benzene (PubChem CID 118854340) has the molecular formula C13H6Cl3F3 and a molecular weight of 325.54 g/mol. Its IUPAC name is 1,2,3-trichloro-4-[2-(difluoromethyl)-4-fluorophenyl]benzene.

Molecular Properties

Compound Name1,2,3-trichloro-4-[2-(difluoromethyl)-4-fluorophenyl]benzene
PubChem CID118854340
Molecular FormulaC13H6Cl3F3
Molecular Weight325.54 g/mol
Exact Mass323.95
IUPAC Name1,2,3-trichloro-4-[2-(difluoromethyl)-4-fluorophenyl]benzene
SMILESFc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(C(F)F)c1
InChIInChI=1S/C13H6Cl3F3/c14-10-4-3-8(11(15)12(10)16)7-2-1-6(17)5-9(7)13(18)19/h1-5,13H
InChIKeyXJRNQYLHENDISN-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_2', 'substructure': 'N/A'}

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Related Compounds

1,2-dichloro-3-[2-(difluoromethyl)-4-fluorophenyl]benzene
CID 119017251
2-[2-(2,3-dichlorophenyl)-5-fluorophenyl]-2-hydroxyacetic acid
CID 134633770
(2-chloro-5-fluorophenyl)methanediol
CID 71441110
1,2,3-trichloro-4-[4-(difluoromethoxy)-2-fluorophenyl]benzene
CID 118812520
4-fluoro-2,5-bis(2,3,4-trichlorophenyl)pyridine
CID 133090114
1,2,3-trichloro-4-[2-chloro-3-(difluoromethoxy)phenyl]benzene
CID 134622361
1,2,3-trichloro-5-[4-chloro-2-(difluoromethyl)phenyl]benzene
CID 118809022
1-(2-chloro-5-fluorophenyl)-2-ethylbutan-1-amine
CID 105397485
1,2,4-trichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene
CID 134622495
2-amino-1-(2-chloro-5-fluorophenyl)ethanol
CID 82404297
1-fluoro-4-(2,3,4-trichlorophenyl)naphthalene
CID 118847360
2-(2-chloro-5-fluorophenyl)-3-fluoropropan-1-amine
CID 83819971

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-4-[2-(difluoromethyl)-4-fluorophenyl]benzene?
The IUPAC name of 1,2,3-trichloro-4-[2-(difluoromethyl)-4-fluorophenyl]benzene (CID 118854340) is 1,2,3-trichloro-4-[2-(difluoromethyl)-4-fluorophenyl]benzene.
What is the SMILES notation for 1,2,3-trichloro-4-[2-(difluoromethyl)-4-fluorophenyl]benzene?
The canonical SMILES for 1,2,3-trichloro-4-[2-(difluoromethyl)-4-fluorophenyl]benzene is Fc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(C(F)F)c1.
What is the InChIKey of 1,2,3-trichloro-4-[2-(difluoromethyl)-4-fluorophenyl]benzene?
The InChIKey is XJRNQYLHENDISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3F3/c14-10-4-3-8(11(15)12(10)16)7-2-1-6(17)5-9(7)13(18)19/h1-5,13H.
What are the key properties of 1,2,3-trichloro-4-[2-(difluoromethyl)-4-fluorophenyl]benzene?
1,2,3-trichloro-4-[2-(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 1,2,3-trichloro-4-[2-(difluoromethyl)-4-fluorophenyl]benzene is sourced from PubChem (CID 118854340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).