1-[chloro(difluoro)methyl]-2,3,4,5,6-pentafluorobenzene

C7ClF7 — CID 12696400

IUPAC1-[chloro(difluoro)methyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(C(F)(F)Cl)c(F)c1F
InChIInChI=1S/C7ClF7/c8-7(14,15)1-2(9)4(11)6(13)5(12)3(1)10
InChIKeyCDODMQQSMPMVAW-UHFFFAOYSA-N
MW252.52 g/mol
LogP3.67
Rot. Bonds1

About 1-[chloro(difluoro)methyl]-2,3,4,5,6-pentafluorobenzene

1-[chloro(difluoro)methyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 12696400) has the molecular formula C7ClF7 and a molecular weight of 252.52 g/mol. Its IUPAC name is 1-[chloro(difluoro)methyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[chloro(difluoro)methyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID12696400
Molecular FormulaC7ClF7
Molecular Weight252.52 g/mol
Exact Mass251.96
IUPAC Name1-[chloro(difluoro)methyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(C(F)(F)Cl)c(F)c1F
InChIInChI=1S/C7ClF7/c8-7(14,15)1-2(9)4(11)6(13)5(12)3(1)10
InChIKeyCDODMQQSMPMVAW-UHFFFAOYSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Octafluorotoluene
CID 9906
(Chloromethyl)pentafluorobenzene
CID 69557
Heptafluorobenzyl iodide
CID 612419
3-(Pentafluorophenyl)pentafluoro-1-propene
CID 2775989
1,2,4,5-Tetrafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trichloromethyl)benzene
CID 13416585
Benzene, 1,2,4,5-tetrafluoro-3,6-bis(trifluoromethyl)-
CID 136466
1,2,3,4,5-Pentafluoro-6-(heptafluoropropyl)benzene
CID 13696436
1,2,3,4,5-Pentafluoro-6-(heptadecafluorooctyl)benzene
CID 71441727
1,2,3,4,5-Pentafluoro-6-(nonafluorobutyl)benzene
CID 87519791
3-Chloro-2,4,5,6-tetrafluorobenzotrifluoride
CID 2778195
2,3,4,6-Tetrafluorobenzyl chloride
CID 2783278
Octafluorostyrene
CID 601809

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(difluoro)methyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[chloro(difluoro)methyl]-2,3,4,5,6-pentafluorobenzene (CID 12696400) is 1-[chloro(difluoro)methyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[chloro(difluoro)methyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[chloro(difluoro)methyl]-2,3,4,5,6-pentafluorobenzene is Fc1c(F)c(F)c(C(F)(F)Cl)c(F)c1F.
What is the InChIKey of 1-[chloro(difluoro)methyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is CDODMQQSMPMVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7ClF7/c8-7(14,15)1-2(9)4(11)6(13)5(12)3(1)10.
What are the key properties of 1-[chloro(difluoro)methyl]-2,3,4,5,6-pentafluorobenzene?
1-[chloro(difluoro)methyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 252.52 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(difluoro)methyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 12696400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).