4-bromo-2-fluoro-5-propan-2-yloxyaniline

C9H11BrFNO — CID 13229090

IUPAC4-bromo-2-fluoro-5-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(N)c(F)cc1Br
InChIInChI=1S/C9H11BrFNO/c1-5(2)13-9-4-8(12)7(11)3-6(9)10/h3-5H,12H2,1-2H3
InChIKeySHJSTFBEFVMIQN-UHFFFAOYSA-N
MW248.09 g/mol
LogP2.96
Rot. Bonds2

About 4-bromo-2-fluoro-5-propan-2-yloxyaniline

4-bromo-2-fluoro-5-propan-2-yloxyaniline (PubChem CID 13229090) has the molecular formula C9H11BrFNO and a molecular weight of 248.09 g/mol. Its IUPAC name is 4-bromo-2-fluoro-5-propan-2-yloxyaniline.

Molecular Properties

Compound Name4-bromo-2-fluoro-5-propan-2-yloxyaniline
PubChem CID13229090
Molecular FormulaC9H11BrFNO
Molecular Weight248.09 g/mol
Exact Mass247.00
IUPAC Name4-bromo-2-fluoro-5-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(N)c(F)cc1Br
InChIInChI=1S/C9H11BrFNO/c1-5(2)13-9-4-8(12)7(11)3-6(9)10/h3-5H,12H2,1-2H3
InChIKeySHJSTFBEFVMIQN-UHFFFAOYSA-N
XLogP2.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-5-propan-2-yloxyaniline?
The IUPAC name of 4-bromo-2-fluoro-5-propan-2-yloxyaniline (CID 13229090) is 4-bromo-2-fluoro-5-propan-2-yloxyaniline.
What is the SMILES notation for 4-bromo-2-fluoro-5-propan-2-yloxyaniline?
The canonical SMILES for 4-bromo-2-fluoro-5-propan-2-yloxyaniline is CC(C)Oc1cc(N)c(F)cc1Br.
What is the InChIKey of 4-bromo-2-fluoro-5-propan-2-yloxyaniline?
The InChIKey is SHJSTFBEFVMIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNO/c1-5(2)13-9-4-8(12)7(11)3-6(9)10/h3-5H,12H2,1-2H3.
What are the key properties of 4-bromo-2-fluoro-5-propan-2-yloxyaniline?
4-bromo-2-fluoro-5-propan-2-yloxyaniline has a molecular weight of 248.09 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-5-propan-2-yloxyaniline is sourced from PubChem (CID 13229090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).