1-[(2S)-2,3-dibromo-1,1,2,3,3-pentafluoropropyl]-2,3,4,5,6-pentafluorobenzene

C9Br2F10 — CID 98114468

IUPAC1-[(2S)-2,3-dibromo-1,1,2,3,3-pentafluoropropyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(C(F)(F)[C@](F)(Br)C(F)(F)Br)c(F)c1F
InChIInChI=1S/C9Br2F10/c10-8(19,9(11,20)21)7(17,18)1-2(12)4(14)6(16)5(15)3(1)13/t8-/m1/s1
InChIKeyWUIPOYULXDZVKV-MRVPVSSYSA-N
MW457.89 g/mol
LogP5.52
Rot. Bonds3

About 1-[(2S)-2,3-dibromo-1,1,2,3,3-pentafluoropropyl]-2,3,4,5,6-pentafluorobenzene

1-[(2S)-2,3-dibromo-1,1,2,3,3-pentafluoropropyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 98114468) has the molecular formula C9Br2F10 and a molecular weight of 457.89 g/mol. Its IUPAC name is 1-[(2S)-2,3-dibromo-1,1,2,3,3-pentafluoropropyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[(2S)-2,3-dibromo-1,1,2,3,3-pentafluoropropyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID98114468
Molecular FormulaC9Br2F10
Molecular Weight457.89 g/mol
Exact Mass455.82
IUPAC Name1-[(2S)-2,3-dibromo-1,1,2,3,3-pentafluoropropyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(C(F)(F)[C@](F)(Br)C(F)(F)Br)c(F)c1F
InChIInChI=1S/C9Br2F10/c10-8(19,9(11,20)21)7(17,18)1-2(12)4(14)6(16)5(15)3(1)13/t8-/m1/s1
InChIKeyWUIPOYULXDZVKV-MRVPVSSYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.89
LogP ≤ 55.52
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,3-dibromo-1,1,2,3,3-pentafluoropropyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[(2S)-2,3-dibromo-1,1,2,3,3-pentafluoropropyl]-2,3,4,5,6-pentafluorobenzene (CID 98114468) is 1-[(2S)-2,3-dibromo-1,1,2,3,3-pentafluoropropyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[(2S)-2,3-dibromo-1,1,2,3,3-pentafluoropropyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[(2S)-2,3-dibromo-1,1,2,3,3-pentafluoropropyl]-2,3,4,5,6-pentafluorobenzene is Fc1c(F)c(F)c(C(F)(F)[C@](F)(Br)C(F)(F)Br)c(F)c1F.
What is the InChIKey of 1-[(2S)-2,3-dibromo-1,1,2,3,3-pentafluoropropyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is WUIPOYULXDZVKV-MRVPVSSYSA-N. The full InChI is InChI=1S/C9Br2F10/c10-8(19,9(11,20)21)7(17,18)1-2(12)4(14)6(16)5(15)3(1)13/t8-/m1/s1.
What are the key properties of 1-[(2S)-2,3-dibromo-1,1,2,3,3-pentafluoropropyl]-2,3,4,5,6-pentafluorobenzene?
1-[(2S)-2,3-dibromo-1,1,2,3,3-pentafluoropropyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 457.89 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,3-dibromo-1,1,2,3,3-pentafluoropropyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 98114468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).