1-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene

C13H3ClF8 — CID 134629873

IUPAC1-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1cc(C(F)F)c(Cl)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H3ClF8/c14-5-1-4(6(15)2-3(5)13(21)22)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,13H
InChIKeyPTGKMVJJYXIILB-UHFFFAOYSA-N
MW346.60 g/mol
LogP5.78
Rot. Bonds2

About 1-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene

1-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 134629873) has the molecular formula C13H3ClF8 and a molecular weight of 346.60 g/mol. Its IUPAC name is 1-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID134629873
Molecular FormulaC13H3ClF8
Molecular Weight346.60 g/mol
Exact Mass345.98
IUPAC Name1-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1cc(C(F)F)c(Cl)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H3ClF8/c14-5-1-4(6(15)2-3(5)13(21)22)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,13H
InChIKeyPTGKMVJJYXIILB-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 55.78
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

1,2,5-trichloro-3-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]benzene
CID 118818698
1-chloro-2-(difluoromethyl)-5-(2,3-difluorophenyl)-4-fluorobenzene
CID 134629846
2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol
CID 170318836
1-[5-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
CID 134630004
1-[4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
CID 134628121
1-chloro-4-(difluoromethyl)-2-fluoro-5-iodobenzene
CID 171003742
2,5-dichloro-4-(difluoromethyl)phenol
CID 119008857
1-[2-(difluoromethyl)-5-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene
CID 134620085
5-chloro-4-(difluoromethyl)-2-methylphenol;ethane
CID 163241199
1-chloro-5-(difluoromethyl)-4-fluoro-2-methylbenzene
CID 130776793
4-chloro-2-(difluoromethyl)-5-fluorophenol
CID 84667188
1,5-dichloro-2-(difluoromethyl)-3-fluorobenzene
CID 119004483

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene (CID 134629873) is 1-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene is Fc1cc(C(F)F)c(Cl)cc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is PTGKMVJJYXIILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3ClF8/c14-5-1-4(6(15)2-3(5)13(21)22)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,13H.
What are the key properties of 1-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene?
1-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 346.60 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 134629873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).