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

C13H4F8 — CID 134630004

IUPAC1-[5-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1ccc(C(F)F)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H4F8/c14-6-2-1-4(13(20)21)3-5(6)7-8(15)10(17)12(19)11(18)9(7)16/h1-3,13H
InChIKeyDANGJTUUCKOTEC-UHFFFAOYSA-N
MW312.16 g/mol
LogP5.13
Rot. Bonds2

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

1-[5-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 134630004) has the molecular formula C13H4F8 and a molecular weight of 312.16 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID134630004
Molecular FormulaC13H4F8
Molecular Weight312.16 g/mol
Exact Mass312.02
IUPAC Name1-[5-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1ccc(C(F)F)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H4F8/c14-6-2-1-4(13(20)21)3-5(6)7-8(15)10(17)12(19)11(18)9(7)16/h1-3,13H
InChIKeyDANGJTUUCKOTEC-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.16
LogP ≤ 55.13
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-[4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
CID 134628121
1,2,3,4,5-pentafluoro-6-(2-fluoro-5-methylphenyl)benzene
CID 134617358
1-[5-chloro-4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
CID 134629873
4-(difluoromethyl)-2-fluoro-1-propan-2-ylbenzene
CID 139295380
1-[2-chloro-4-(difluoromethyl)phenyl]-2,3-difluorobenzene
CID 119023338
1-[3-(difluoromethyl)-4-fluorophenyl]ethanamine
CID 55271873
(2R)-2-amino-2-[5-(difluoromethyl)-2-fluorophenyl]ethanol
CID 66514200
1-[5-(difluoromethyl)-2-fluorophenyl]propan-2-amine
CID 117291412
1-[5-(difluoromethyl)-2-fluorophenyl]propan-2-ol
CID 117292369
1-[2-(difluoromethyl)-5-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene
CID 134620085
1-[3-(3,4-difluorophenyl)-4-fluorophenyl]ethanamine
CID 82541956
1-[4-fluoro-3-(2-methylthiophen-3-yl)phenyl]ethanamine
CID 102834395

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[5-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene (CID 134630004) is 1-[5-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[5-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[5-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene is Fc1ccc(C(F)F)cc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-[5-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is DANGJTUUCKOTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F8/c14-6-2-1-4(13(20)21)3-5(6)7-8(15)10(17)12(19)11(18)9(7)16/h1-3,13H.
What are the key properties of 1-[5-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene?
1-[5-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 312.16 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 134630004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).