4-(3-bromopropoxy)-2-chloro-1-fluorobenzene

C9H9BrClFO — CID 63879329

IUPAC4-(3-bromopropoxy)-2-chloro-1-fluorobenzene
SMILESFc1ccc(OCCCBr)cc1Cl
InChIInChI=1S/C9H9BrClFO/c10-4-1-5-13-7-2-3-9(12)8(11)6-7/h2-3,6H,1,4-5H2
InChIKeyPMLYUIKEEJUDJJ-UHFFFAOYSA-N
MW267.52 g/mol
LogP3.64
Rot. Bonds4

About 4-(3-bromopropoxy)-2-chloro-1-fluorobenzene

4-(3-bromopropoxy)-2-chloro-1-fluorobenzene (PubChem CID 63879329) has the molecular formula C9H9BrClFO and a molecular weight of 267.52 g/mol. Its IUPAC name is 4-(3-bromopropoxy)-2-chloro-1-fluorobenzene.

Molecular Properties

Compound Name4-(3-bromopropoxy)-2-chloro-1-fluorobenzene
PubChem CID63879329
Molecular FormulaC9H9BrClFO
Molecular Weight267.52 g/mol
Exact Mass265.95
IUPAC Name4-(3-bromopropoxy)-2-chloro-1-fluorobenzene
SMILESFc1ccc(OCCCBr)cc1Cl
InChIInChI=1S/C9H9BrClFO/c10-4-1-5-13-7-2-3-9(12)8(11)6-7/h2-3,6H,1,4-5H2
InChIKeyPMLYUIKEEJUDJJ-UHFFFAOYSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.52
LogP ≤ 53.64
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropoxy)-2-chloro-1-fluorobenzene?
The IUPAC name of 4-(3-bromopropoxy)-2-chloro-1-fluorobenzene (CID 63879329) is 4-(3-bromopropoxy)-2-chloro-1-fluorobenzene.
What is the SMILES notation for 4-(3-bromopropoxy)-2-chloro-1-fluorobenzene?
The canonical SMILES for 4-(3-bromopropoxy)-2-chloro-1-fluorobenzene is Fc1ccc(OCCCBr)cc1Cl.
What is the InChIKey of 4-(3-bromopropoxy)-2-chloro-1-fluorobenzene?
The InChIKey is PMLYUIKEEJUDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClFO/c10-4-1-5-13-7-2-3-9(12)8(11)6-7/h2-3,6H,1,4-5H2.
What are the key properties of 4-(3-bromopropoxy)-2-chloro-1-fluorobenzene?
4-(3-bromopropoxy)-2-chloro-1-fluorobenzene has a molecular weight of 267.52 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropoxy)-2-chloro-1-fluorobenzene is sourced from PubChem (CID 63879329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).