4-bromo-2-fluoro-5-propoxyaniline

C9H11BrFNO — CID 13281431

IUPAC4-bromo-2-fluoro-5-propoxyaniline
SMILESCCCOc1cc(N)c(F)cc1Br
InChIInChI=1S/C9H11BrFNO/c1-2-3-13-9-5-8(12)7(11)4-6(9)10/h4-5H,2-3,12H2,1H3
InChIKeyHRPOAZFNWXINHZ-UHFFFAOYSA-N
MW248.09 g/mol
LogP2.96
Rot. Bonds3

About 4-bromo-2-fluoro-5-propoxyaniline

4-bromo-2-fluoro-5-propoxyaniline (PubChem CID 13281431) has the molecular formula C9H11BrFNO and a molecular weight of 248.09 g/mol. Its IUPAC name is 4-bromo-2-fluoro-5-propoxyaniline.

Molecular Properties

Compound Name4-bromo-2-fluoro-5-propoxyaniline
PubChem CID13281431
Molecular FormulaC9H11BrFNO
Molecular Weight248.09 g/mol
Exact Mass247.00
IUPAC Name4-bromo-2-fluoro-5-propoxyaniline
SMILESCCCOc1cc(N)c(F)cc1Br
InChIInChI=1S/C9H11BrFNO/c1-2-3-13-9-5-8(12)7(11)4-6(9)10/h4-5H,2-3,12H2,1H3
InChIKeyHRPOAZFNWXINHZ-UHFFFAOYSA-N
XLogP2.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

4-bromo-2-fluoro-5-(2-methylpropoxy)aniline
CID 139036041
4-(4-aminophenyl)-2-fluoro-5-propoxyaniline
CID 175129917
1-bromo-2,4-difluoro-5-propoxybenzene
CID 125115840
1-bromo-2-chloro-5-fluoro-4-propoxybenzene
CID 163198209
2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline
CID 63593727
4-butoxy-5-fluorobenzene-1,2-diamine
CID 170437526
5-bromo-4-fluoro-2-nonoxyaniline
CID 103482858
2-bromo-4,5-dipropoxybenzamide
CID 82552405
5-bromo-N-methyl-2,4-dipropoxyaniline
CID 82550683
2-(5-bromo-2-fluorophenoxy)-5-fluoro-4-propoxyaniline
CID 114671713
4-N-(2-bromo-6-fluorophenyl)-2-propoxybenzene-1,4-diamine
CID 107596748
1,2,4-tribromo-5-butoxybenzene
CID 101293487

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-5-propoxyaniline?
The IUPAC name of 4-bromo-2-fluoro-5-propoxyaniline (CID 13281431) is 4-bromo-2-fluoro-5-propoxyaniline.
What is the SMILES notation for 4-bromo-2-fluoro-5-propoxyaniline?
The canonical SMILES for 4-bromo-2-fluoro-5-propoxyaniline is CCCOc1cc(N)c(F)cc1Br.
What is the InChIKey of 4-bromo-2-fluoro-5-propoxyaniline?
The InChIKey is HRPOAZFNWXINHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNO/c1-2-3-13-9-5-8(12)7(11)4-6(9)10/h4-5H,2-3,12H2,1H3.
What are the key properties of 4-bromo-2-fluoro-5-propoxyaniline?
4-bromo-2-fluoro-5-propoxyaniline has a molecular weight of 248.09 g/mol, XLogP of 2.96, 3 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-propoxyaniline is sourced from PubChem (CID 13281431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).