1-(3-chloropropoxy)-2,3,4,5,6-pentafluorobenzene

C9H6ClF5O — CID 43607849

IUPAC1-(3-chloropropoxy)-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(OCCCCl)c(F)c1F
InChIInChI=1S/C9H6ClF5O/c10-2-1-3-16-9-7(14)5(12)4(11)6(13)8(9)15/h1-3H2
InChIKeyXRMWNVMJKZACHF-UHFFFAOYSA-N
MW260.59 g/mol
LogP3.39
Rot. Bonds4

About 1-(3-chloropropoxy)-2,3,4,5,6-pentafluorobenzene

1-(3-chloropropoxy)-2,3,4,5,6-pentafluorobenzene (PubChem CID 43607849) has the molecular formula C9H6ClF5O and a molecular weight of 260.59 g/mol. Its IUPAC name is 1-(3-chloropropoxy)-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-(3-chloropropoxy)-2,3,4,5,6-pentafluorobenzene
PubChem CID43607849
Molecular FormulaC9H6ClF5O
Molecular Weight260.59 g/mol
Exact Mass260.00
IUPAC Name1-(3-chloropropoxy)-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(OCCCCl)c(F)c1F
InChIInChI=1S/C9H6ClF5O/c10-2-1-3-16-9-7(14)5(12)4(11)6(13)8(9)15/h1-3H2
InChIKeyXRMWNVMJKZACHF-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.59
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-chloropropoxy)-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-(3-chloropropoxy)-2,3,4,5,6-pentafluorobenzene (CID 43607849) is 1-(3-chloropropoxy)-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-(3-chloropropoxy)-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-(3-chloropropoxy)-2,3,4,5,6-pentafluorobenzene is Fc1c(F)c(F)c(OCCCCl)c(F)c1F.
What is the InChIKey of 1-(3-chloropropoxy)-2,3,4,5,6-pentafluorobenzene?
The InChIKey is XRMWNVMJKZACHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF5O/c10-2-1-3-16-9-7(14)5(12)4(11)6(13)8(9)15/h1-3H2.
What are the key properties of 1-(3-chloropropoxy)-2,3,4,5,6-pentafluorobenzene?
1-(3-chloropropoxy)-2,3,4,5,6-pentafluorobenzene has a molecular weight of 260.59 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropoxy)-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 43607849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).