3-bromo-2-chloro-1-fluoro-5-phenoxy-4-propylbenzene

C15H13BrClFO — CID 156855934

IUPAC3-bromo-2-chloro-1-fluoro-5-phenoxy-4-propylbenzene
SMILESCCCc1c(Oc2ccccc2)cc(F)c(Cl)c1Br
InChIInChI=1S/C15H13BrClFO/c1-2-6-11-13(9-12(18)15(17)14(11)16)19-10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3
InChIKeyFMKNOBDESDNVKF-UHFFFAOYSA-N
MW343.62 g/mol
LogP5.99
Rot. Bonds4

About 3-bromo-2-chloro-1-fluoro-5-phenoxy-4-propylbenzene

3-bromo-2-chloro-1-fluoro-5-phenoxy-4-propylbenzene (PubChem CID 156855934) has the molecular formula C15H13BrClFO and a molecular weight of 343.62 g/mol. Its IUPAC name is 3-bromo-2-chloro-1-fluoro-5-phenoxy-4-propylbenzene.

Molecular Properties

Compound Name3-bromo-2-chloro-1-fluoro-5-phenoxy-4-propylbenzene
PubChem CID156855934
Molecular FormulaC15H13BrClFO
Molecular Weight343.62 g/mol
Exact Mass341.98
IUPAC Name3-bromo-2-chloro-1-fluoro-5-phenoxy-4-propylbenzene
SMILESCCCc1c(Oc2ccccc2)cc(F)c(Cl)c1Br
InChIInChI=1S/C15H13BrClFO/c1-2-6-11-13(9-12(18)15(17)14(11)16)19-10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3
InChIKeyFMKNOBDESDNVKF-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.62
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-1-fluoro-5-phenoxy-4-propylbenzene?
The IUPAC name of 3-bromo-2-chloro-1-fluoro-5-phenoxy-4-propylbenzene (CID 156855934) is 3-bromo-2-chloro-1-fluoro-5-phenoxy-4-propylbenzene.
What is the SMILES notation for 3-bromo-2-chloro-1-fluoro-5-phenoxy-4-propylbenzene?
The canonical SMILES for 3-bromo-2-chloro-1-fluoro-5-phenoxy-4-propylbenzene is CCCc1c(Oc2ccccc2)cc(F)c(Cl)c1Br.
What is the InChIKey of 3-bromo-2-chloro-1-fluoro-5-phenoxy-4-propylbenzene?
The InChIKey is FMKNOBDESDNVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFO/c1-2-6-11-13(9-12(18)15(17)14(11)16)19-10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3.
What are the key properties of 3-bromo-2-chloro-1-fluoro-5-phenoxy-4-propylbenzene?
3-bromo-2-chloro-1-fluoro-5-phenoxy-4-propylbenzene has a molecular weight of 343.62 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-1-fluoro-5-phenoxy-4-propylbenzene is sourced from PubChem (CID 156855934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).