2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline

C15H14BrF2NO2 — CID 107097705

IUPAC2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline
SMILESNc1ccccc1OCCCOc1cc(Br)cc(F)c1F
InChIInChI=1S/C15H14BrF2NO2/c16-10-8-11(17)15(18)14(9-10)21-7-3-6-20-13-5-2-1-4-12(13)19/h1-2,4-5,8-9H,3,6-7,19H2
InChIKeyRNSDTTKBKOHUMF-UHFFFAOYSA-N
MW358.18 g/mol
LogP4.16
Rot. Bonds6

About 2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline

2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline (PubChem CID 107097705) has the molecular formula C15H14BrF2NO2 and a molecular weight of 358.18 g/mol. Its IUPAC name is 2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline.

Molecular Properties

Compound Name2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline
PubChem CID107097705
Molecular FormulaC15H14BrF2NO2
Molecular Weight358.18 g/mol
Exact Mass357.02
IUPAC Name2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline
SMILESNc1ccccc1OCCCOc1cc(Br)cc(F)c1F
InChIInChI=1S/C15H14BrF2NO2/c16-10-8-11(17)15(18)14(9-10)21-7-3-6-20-13-5-2-1-4-12(13)19/h1-2,4-5,8-9H,3,6-7,19H2
InChIKeyRNSDTTKBKOHUMF-UHFFFAOYSA-N
XLogP4.16
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol
CID 107102524
5-bromo-1-decoxy-2,3-difluorobenzene
CID 107098815
5-bromo-1,2-difluoro-3-(4,4,4-trifluorobutoxy)benzene
CID 107098654
5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene
CID 107098739
5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene
CID 107098938
2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline
CID 43365975
2-[3-[3-(2-aminophenoxy)propoxy]propoxy]aniline
CID 102305462
5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene
CID 107098584
5-bromo-1-but-3-ynoxy-2,3-difluorobenzene
CID 107098780
5-(5-bromo-2,3-difluorophenoxy)pentan-2-one
CID 107100400
[2-(5-bromo-2,3-difluorophenoxy)phenyl]methanol
CID 107100181
2-(2-aminophenoxy)-N-(4-bromo-2,6-difluorophenyl)acetamide
CID 65467316

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline?
The IUPAC name of 2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline (CID 107097705) is 2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline.
What is the SMILES notation for 2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline?
The canonical SMILES for 2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline is Nc1ccccc1OCCCOc1cc(Br)cc(F)c1F.
What is the InChIKey of 2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline?
The InChIKey is RNSDTTKBKOHUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO2/c16-10-8-11(17)15(18)14(9-10)21-7-3-6-20-13-5-2-1-4-12(13)19/h1-2,4-5,8-9H,3,6-7,19H2.
What are the key properties of 2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline?
2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline has a molecular weight of 358.18 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline is sourced from PubChem (CID 107097705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).