1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene

C13H4ClF7O — CID 134627917

IUPAC1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESFc1c(F)c(-c2ccc(OC(F)(F)F)cc2)c(F)c(F)c1Cl
InChIInChI=1S/C13H4ClF7O/c14-8-11(17)9(15)7(10(16)12(8)18)5-1-3-6(4-2-5)22-13(19,20)21/h1-4H
InChIKeyOCWNFRHZWHBJMC-UHFFFAOYSA-N
MW344.61 g/mol
LogP5.46
Rot. Bonds2

About 1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene

1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 134627917) has the molecular formula C13H4ClF7O and a molecular weight of 344.61 g/mol. Its IUPAC name is 1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID134627917
Molecular FormulaC13H4ClF7O
Molecular Weight344.61 g/mol
Exact Mass343.98
IUPAC Name1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESFc1c(F)c(-c2ccc(OC(F)(F)F)cc2)c(F)c(F)c1Cl
InChIInChI=1S/C13H4ClF7O/c14-8-11(17)9(15)7(10(16)12(8)18)5-1-3-6(4-2-5)22-13(19,20)21/h1-4H
InChIKeyOCWNFRHZWHBJMC-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845186
1-chloro-3-fluoro-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 164895087
1,2,5-trichloro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 119016233
9-phenyl-10-[4-(trifluoromethoxy)phenyl]anthracene
CID 170391358
1-(chloromethyl)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene
CID 134620016
1-fluoro-3,5-bis[4-(trifluoromethoxy)phenyl]benzene
CID 164895353
3-fluoro-2-[4-(trifluoromethoxy)phenyl]aniline
CID 119014295
3-chloro-2-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 134630909
1,2-difluoro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 118854668
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
3-chloro-6-[4-(trifluoromethoxy)phenyl]pyridazine
CID 43583892
2,4-dichloro-1-[4-(trifluoromethoxy)phenyl]benzene
CID 119008449

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene (CID 134627917) is 1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene is Fc1c(F)c(-c2ccc(OC(F)(F)F)cc2)c(F)c(F)c1Cl.
What is the InChIKey of 1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is OCWNFRHZWHBJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4ClF7O/c14-8-11(17)9(15)7(10(16)12(8)18)5-1-3-6(4-2-5)22-13(19,20)21/h1-4H.
What are the key properties of 1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene?
1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 344.61 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 134627917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).