3-[1-(3-bromo-5-fluorophenoxy)ethyl]aniline

C14H13BrFNO — CID 81322603

IUPAC3-[1-(3-bromo-5-fluorophenoxy)ethyl]aniline
SMILESCC(Oc1cc(F)cc(Br)c1)c1cccc(N)c1
InChIInChI=1S/C14H13BrFNO/c1-9(10-3-2-4-13(17)5-10)18-14-7-11(15)6-12(16)8-14/h2-9H,17H2,1H3
InChIKeyHCDXLBOGDGRAQJ-UHFFFAOYSA-N
MW310.17 g/mol
LogP4.31
Rot. Bonds3

About 3-[1-(3-bromo-5-fluorophenoxy)ethyl]aniline

3-[1-(3-bromo-5-fluorophenoxy)ethyl]aniline (PubChem CID 81322603) has the molecular formula C14H13BrFNO and a molecular weight of 310.17 g/mol. Its IUPAC name is 3-[1-(3-bromo-5-fluorophenoxy)ethyl]aniline.

Molecular Properties

Compound Name3-[1-(3-bromo-5-fluorophenoxy)ethyl]aniline
PubChem CID81322603
Molecular FormulaC14H13BrFNO
Molecular Weight310.17 g/mol
Exact Mass309.02
IUPAC Name3-[1-(3-bromo-5-fluorophenoxy)ethyl]aniline
SMILESCC(Oc1cc(F)cc(Br)c1)c1cccc(N)c1
InChIInChI=1S/C14H13BrFNO/c1-9(10-3-2-4-13(17)5-10)18-14-7-11(15)6-12(16)8-14/h2-9H,17H2,1H3
InChIKeyHCDXLBOGDGRAQJ-UHFFFAOYSA-N
XLogP4.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 54.31
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

3-[1-(3-bromophenoxy)ethyl]aniline
CID 61263689
3-[1-(2-bromophenoxy)ethyl]aniline
CID 61262951
3-[1-(3-chlorophenoxy)ethyl]aniline
CID 61263691
3-[1-(5-bromo-2-methylphenoxy)ethyl]aniline
CID 107283479
3-[1-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]aniline
CID 102746962
3-[1-(2-chloro-4-fluorophenoxy)ethyl]aniline
CID 61263144
3-[1-(4-bromophenyl)ethyl]aniline
CID 155293877
1-(3-bromo-5-fluorophenoxy)-1-pyridin-4-ylpropan-2-amine
CID 81321859
3-[1-(1,1,1-trifluoropropan-2-yloxy)ethyl]aniline
CID 66275415
3-(1-pyridin-3-ylethoxy)aniline
CID 82036967
1-(3-bromo-5-fluorophenoxy)-1-pyridin-2-ylpropan-2-amine
CID 81332247
1-[3-(3-bromo-5-fluorophenoxy)phenyl]-N-ethylethanamine
CID 81331400

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-5-fluorophenoxy)ethyl]aniline?
The IUPAC name of 3-[1-(3-bromo-5-fluorophenoxy)ethyl]aniline (CID 81322603) is 3-[1-(3-bromo-5-fluorophenoxy)ethyl]aniline.
What is the SMILES notation for 3-[1-(3-bromo-5-fluorophenoxy)ethyl]aniline?
The canonical SMILES for 3-[1-(3-bromo-5-fluorophenoxy)ethyl]aniline is CC(Oc1cc(F)cc(Br)c1)c1cccc(N)c1.
What is the InChIKey of 3-[1-(3-bromo-5-fluorophenoxy)ethyl]aniline?
The InChIKey is HCDXLBOGDGRAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO/c1-9(10-3-2-4-13(17)5-10)18-14-7-11(15)6-12(16)8-14/h2-9H,17H2,1H3.
What are the key properties of 3-[1-(3-bromo-5-fluorophenoxy)ethyl]aniline?
3-[1-(3-bromo-5-fluorophenoxy)ethyl]aniline has a molecular weight of 310.17 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromo-5-fluorophenoxy)ethyl]aniline is sourced from PubChem (CID 81322603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).