2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline

C16H17BrFNO2 — CID 63593727

IUPAC2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline
SMILESCCCOc1cc(Oc2ccc(C)cc2Br)c(N)cc1F
InChIInChI=1S/C16H17BrFNO2/c1-3-6-20-15-9-16(13(19)8-12(15)18)21-14-5-4-10(2)7-11(14)17/h4-5,7-9H,3,6,19H2,1-2H3
InChIKeySJPKENZQPKSKMZ-UHFFFAOYSA-N
MW354.22 g/mol
LogP5.06
Rot. Bonds5

About 2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline

2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline (PubChem CID 63593727) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline
PubChem CID63593727
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Name2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline
SMILESCCCOc1cc(Oc2ccc(C)cc2Br)c(N)cc1F
InChIInChI=1S/C16H17BrFNO2/c1-3-6-20-15-9-16(13(19)8-12(15)18)21-14-5-4-10(2)7-11(14)17/h4-5,7-9H,3,6,19H2,1-2H3
InChIKeySJPKENZQPKSKMZ-UHFFFAOYSA-N
XLogP5.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.22
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-fluorophenoxy)-5-fluoro-4-propoxyaniline
CID 114671713
2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propan-2-yloxyaniline
CID 63593881
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
4-ethoxy-5-fluoro-2-(2-fluoro-5-methylphenoxy)aniline
CID 64853412
2-(2-bromo-4-methylphenoxy)-4,5-dimethoxyaniline
CID 83008306
5-fluoro-2-(2-methylsulfanylphenoxy)-4-propoxyaniline
CID 63647609
4-bromo-2-fluoro-5-propoxyaniline
CID 13281431
5-fluoro-2-methoxy-4-(2-propoxyphenoxy)aniline
CID 107259802
ethane;1-fluoro-4-methyl-2-propoxybenzene
CID 162531945
2-(2-bromo-4-methylphenoxy)-4-chloroaniline
CID 113315875
5-fluoro-2-propan-2-yloxy-4-propoxyaniline
CID 63593869
2-bromo-4-methyl-1-(2-propoxyethoxy)benzene
CID 106452978

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline (CID 63593727) is 2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline is CCCOc1cc(Oc2ccc(C)cc2Br)c(N)cc1F.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline?
The InChIKey is SJPKENZQPKSKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-3-6-20-15-9-16(13(19)8-12(15)18)21-14-5-4-10(2)7-11(14)17/h4-5,7-9H,3,6,19H2,1-2H3.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline?
2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline has a molecular weight of 354.22 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline is sourced from PubChem (CID 63593727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).