1-[3-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene

C13H3ClF8 — CID 134625874

IUPAC1-[3-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(-c2cccc(Cl)c2C(F)(F)F)c(F)c1F
InChIInChI=1S/C13H3ClF8/c14-5-3-1-2-4(7(5)13(20,21)22)6-8(15)10(17)12(19)11(18)9(6)16/h1-3H
InChIKeyUWOQJCOZXPOYBW-UHFFFAOYSA-N
MW346.60 g/mol
LogP5.72
Rot. Bonds1

About 1-[3-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene

1-[3-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 134625874) has the molecular formula C13H3ClF8 and a molecular weight of 346.60 g/mol. Its IUPAC name is 1-[3-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[3-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID134625874
Molecular FormulaC13H3ClF8
Molecular Weight346.60 g/mol
Exact Mass345.98
IUPAC Name1-[3-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(-c2cccc(Cl)c2C(F)(F)F)c(F)c1F
InChIInChI=1S/C13H3ClF8/c14-5-3-1-2-4(7(5)13(20,21)22)6-8(15)10(17)12(19)11(18)9(6)16/h1-3H
InChIKeyUWOQJCOZXPOYBW-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 55.72
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

2-bromo-5-[3-chloro-2-(trifluoromethyl)phenyl]pyridine
CID 173100617
1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene
CID 134620901
1,3-dichloro-2-[chloro(difluoro)methyl]benzene
CID 174643582
1-chloro-3-ethyl-2-(trifluoromethyl)benzene
CID 71072896
5-[3-chloro-2-(trifluoromethyl)phenyl]furan-2-carbaldehyde
CID 22562092
1,3,5-trichloro-2-[3-methoxy-2-(trifluoromethyl)phenyl]benzene
CID 134627077
1,2,3,4,5-pentafluoro-6-[2-iodo-3-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 144908528
3-chloro-N,N-dimethyl-2-(trifluoromethyl)aniline
CID 67610403
3-(2,3-dichlorophenyl)-1,2,4,5-tetrafluorobenzene
CID 118803913
3-chloro-N-methyl-2-(trifluoromethyl)aniline
CID 67814646
1-chloro-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 170999624
2,4-dichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]benzene
CID 119002759

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[3-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene (CID 134625874) is 1-[3-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[3-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[3-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene is Fc1c(F)c(F)c(-c2cccc(Cl)c2C(F)(F)F)c(F)c1F.
What is the InChIKey of 1-[3-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is UWOQJCOZXPOYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3ClF8/c14-5-3-1-2-4(7(5)13(20,21)22)6-8(15)10(17)12(19)11(18)9(6)16/h1-3H.
What are the key properties of 1-[3-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene?
1-[3-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 346.60 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 134625874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).