1-bromo-5-chloro-3-(1-chloro-2,2,3,3,3-pentafluoropropyl)-2-methoxybenzene

C10H6BrCl2F5O — CID 63431153

IUPAC1-bromo-5-chloro-3-(1-chloro-2,2,3,3,3-pentafluoropropyl)-2-methoxybenzene
SMILESCOc1c(Br)cc(Cl)cc1C(Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6BrCl2F5O/c1-19-7-5(2-4(12)3-6(7)11)8(13)9(14,15)10(16,17)18/h2-3,8H,1H3
InChIKeyDPDUIBLVPXDGAE-UHFFFAOYSA-N
MW387.96 g/mol
LogP5.59
Rot. Bonds3

About 1-bromo-5-chloro-3-(1-chloro-2,2,3,3,3-pentafluoropropyl)-2-methoxybenzene

1-bromo-5-chloro-3-(1-chloro-2,2,3,3,3-pentafluoropropyl)-2-methoxybenzene (PubChem CID 63431153) has the molecular formula C10H6BrCl2F5O and a molecular weight of 387.96 g/mol. Its IUPAC name is 1-bromo-5-chloro-3-(1-chloro-2,2,3,3,3-pentafluoropropyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-bromo-5-chloro-3-(1-chloro-2,2,3,3,3-pentafluoropropyl)-2-methoxybenzene
PubChem CID63431153
Molecular FormulaC10H6BrCl2F5O
Molecular Weight387.96 g/mol
Exact Mass385.89
IUPAC Name1-bromo-5-chloro-3-(1-chloro-2,2,3,3,3-pentafluoropropyl)-2-methoxybenzene
SMILESCOc1c(Br)cc(Cl)cc1C(Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6BrCl2F5O/c1-19-7-5(2-4(12)3-6(7)11)8(13)9(14,15)10(16,17)18/h2-3,8H,1H3
InChIKeyDPDUIBLVPXDGAE-UHFFFAOYSA-N
XLogP5.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.96
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-3-(1-chloro-2,2,3,3,3-pentafluoropropyl)-2-methoxybenzene?
The IUPAC name of 1-bromo-5-chloro-3-(1-chloro-2,2,3,3,3-pentafluoropropyl)-2-methoxybenzene (CID 63431153) is 1-bromo-5-chloro-3-(1-chloro-2,2,3,3,3-pentafluoropropyl)-2-methoxybenzene.
What is the SMILES notation for 1-bromo-5-chloro-3-(1-chloro-2,2,3,3,3-pentafluoropropyl)-2-methoxybenzene?
The canonical SMILES for 1-bromo-5-chloro-3-(1-chloro-2,2,3,3,3-pentafluoropropyl)-2-methoxybenzene is COc1c(Br)cc(Cl)cc1C(Cl)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-bromo-5-chloro-3-(1-chloro-2,2,3,3,3-pentafluoropropyl)-2-methoxybenzene?
The InChIKey is DPDUIBLVPXDGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrCl2F5O/c1-19-7-5(2-4(12)3-6(7)11)8(13)9(14,15)10(16,17)18/h2-3,8H,1H3.
What are the key properties of 1-bromo-5-chloro-3-(1-chloro-2,2,3,3,3-pentafluoropropyl)-2-methoxybenzene?
1-bromo-5-chloro-3-(1-chloro-2,2,3,3,3-pentafluoropropyl)-2-methoxybenzene has a molecular weight of 387.96 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-3-(1-chloro-2,2,3,3,3-pentafluoropropyl)-2-methoxybenzene is sourced from PubChem (CID 63431153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).