3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline

C14H20BrFN2O — CID 107910959

IUPAC3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline
SMILESCN1CCCCC1CCOc1c(N)cc(F)cc1Br
InChIInChI=1S/C14H20BrFN2O/c1-18-6-3-2-4-11(18)5-7-19-14-12(15)8-10(16)9-13(14)17/h8-9,11H,2-7,17H2,1H3
InChIKeyIGZAFYRDEPRDGC-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.42
Rot. Bonds4

About 3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline

3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline (PubChem CID 107910959) has the molecular formula C14H20BrFN2O and a molecular weight of 331.23 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline
PubChem CID107910959
Molecular FormulaC14H20BrFN2O
Molecular Weight331.23 g/mol
Exact Mass330.07
IUPAC Name3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline
SMILESCN1CCCCC1CCOc1c(N)cc(F)cc1Br
InChIInChI=1S/C14H20BrFN2O/c1-18-6-3-2-4-11(18)5-7-19-14-12(15)8-10(16)9-13(14)17/h8-9,11H,2-7,17H2,1H3
InChIKeyIGZAFYRDEPRDGC-UHFFFAOYSA-N
XLogP3.42
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.42
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

3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
CID 107910960
4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline
CID 107911011
2,4-dimethyl-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline
CID 107910970
5-bromo-4-fluoro-2-[(1-methylpiperidin-2-yl)methoxy]aniline
CID 66110381
2-[3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]ethanamine
CID 107913173
3,5-difluoro-4-[(1-methylpiperidin-2-yl)methoxy]aniline
CID 65472075
2-[3-bromo-4-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]ethanamine
CID 107913194
3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid
CID 107912359
1-[2-bromo-5-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]-N-methylmethanamine
CID 107911135
1-methyl-2-(2-phenoxyethyl)piperidine
CID 23339547
3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline
CID 113326202
3-[2-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 107913167

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline?
The IUPAC name of 3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline (CID 107910959) is 3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline.
What is the SMILES notation for 3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline?
The canonical SMILES for 3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline is CN1CCCCC1CCOc1c(N)cc(F)cc1Br.
What is the InChIKey of 3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline?
The InChIKey is IGZAFYRDEPRDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O/c1-18-6-3-2-4-11(18)5-7-19-14-12(15)8-10(16)9-13(14)17/h8-9,11H,2-7,17H2,1H3.
What are the key properties of 3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline?
3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline has a molecular weight of 331.23 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline is sourced from PubChem (CID 107910959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).