1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene

C9H9BrClFO — CID 164894461

IUPAC1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene
SMILESCC(C)Oc1ccc(Br)c(Cl)c1F
InChIInChI=1S/C9H9BrClFO/c1-5(2)13-7-4-3-6(10)8(11)9(7)12/h3-5H,1-2H3
InChIKeyBFJIAXNKHDPNFH-UHFFFAOYSA-N
MW267.52 g/mol
LogP4.03
Rot. Bonds2

About 1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene

1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene (PubChem CID 164894461) has the molecular formula C9H9BrClFO and a molecular weight of 267.52 g/mol. Its IUPAC name is 1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene
PubChem CID164894461
Molecular FormulaC9H9BrClFO
Molecular Weight267.52 g/mol
Exact Mass265.95
IUPAC Name1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene
SMILESCC(C)Oc1ccc(Br)c(Cl)c1F
InChIInChI=1S/C9H9BrClFO/c1-5(2)13-7-4-3-6(10)8(11)9(7)12/h3-5H,1-2H3
InChIKeyBFJIAXNKHDPNFH-UHFFFAOYSA-N
XLogP4.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.52
LogP ≤ 54.03
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 1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene?
The IUPAC name of 1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene (CID 164894461) is 1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene.
What is the SMILES notation for 1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene?
The canonical SMILES for 1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene is CC(C)Oc1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene?
The InChIKey is BFJIAXNKHDPNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClFO/c1-5(2)13-7-4-3-6(10)8(11)9(7)12/h3-5H,1-2H3.
What are the key properties of 1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene?
1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene has a molecular weight of 267.52 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene is sourced from PubChem (CID 164894461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).