2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propan-2-yloxyaniline

C16H17BrFNO2 — CID 63593881

IUPAC2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propan-2-yloxyaniline
SMILESCc1ccc(Oc2cc(OC(C)C)c(F)cc2N)c(Br)c1
InChIInChI=1S/C16H17BrFNO2/c1-9(2)20-15-8-16(13(19)7-12(15)18)21-14-5-4-10(3)6-11(14)17/h4-9H,19H2,1-3H3
InChIKeyLXMGXYHPZQZIRN-UHFFFAOYSA-N
MW354.22 g/mol
LogP5.06
Rot. Bonds4

About 2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propan-2-yloxyaniline

2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propan-2-yloxyaniline (PubChem CID 63593881) 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-propan-2-yloxyaniline.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propan-2-yloxyaniline
PubChem CID63593881
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Name2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propan-2-yloxyaniline
SMILESCc1ccc(Oc2cc(OC(C)C)c(F)cc2N)c(Br)c1
InChIInChI=1S/C16H17BrFNO2/c1-9(2)20-15-8-16(13(19)7-12(15)18)21-14-5-4-10(3)6-11(14)17/h4-9H,19H2,1-3H3
InChIKeyLXMGXYHPZQZIRN-UHFFFAOYSA-N
XLogP5.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline
CID 63593727
2-(2,4-difluorophenoxy)-5-fluoro-4-propan-2-yloxyaniline
CID 63593349
2-(4-bromophenoxy)-5-fluoro-4-propan-2-yloxyaniline
CID 63593200
2-(2-bromo-4-methylphenoxy)-4,5-dimethoxyaniline
CID 83008306
2-(2-bromo-4-methylphenoxy)-4-chloroaniline
CID 113315875
2-(3,5-difluorophenoxy)-5-fluoro-4-propan-2-yloxyaniline
CID 63594228
2-(2-bromo-4-methylphenoxy)-5-iodoaniline
CID 66079971
2-(2-bromo-4-chlorophenoxy)-5-methylaniline
CID 43349571
2-(3-chloro-4-fluorophenoxy)-5-fluoro-4-propan-2-yloxyaniline
CID 63878623
5-bromo-4-fluoro-2-propan-2-yloxyaniline
CID 66111938
4-bromo-2-(2-bromo-4-fluorophenoxy)-5-fluoroaniline
CID 116736386
4-(difluoromethoxy)-5-fluoro-2-(3-methylphenoxy)aniline
CID 63593528

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propan-2-yloxyaniline?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propan-2-yloxyaniline (CID 63593881) is 2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propan-2-yloxyaniline.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propan-2-yloxyaniline?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propan-2-yloxyaniline is Cc1ccc(Oc2cc(OC(C)C)c(F)cc2N)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propan-2-yloxyaniline?
The InChIKey is LXMGXYHPZQZIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-9(2)20-15-8-16(13(19)7-12(15)18)21-14-5-4-10(3)6-11(14)17/h4-9H,19H2,1-3H3.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propan-2-yloxyaniline?
2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propan-2-yloxyaniline has a molecular weight of 354.22 g/mol, XLogP of 5.06, 4 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-propan-2-yloxyaniline is sourced from PubChem (CID 63593881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).