3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline

C14H12Br2FNO — CID 63505886

IUPAC3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline
SMILESFc1ccc(OCCNc2cccc(Br)c2)c(Br)c1
InChIInChI=1S/C14H12Br2FNO/c15-10-2-1-3-12(8-10)18-6-7-19-14-5-4-11(17)9-13(14)16/h1-5,8-9,18H,6-7H2
InChIKeyBVJJAWHDVQQCMZ-UHFFFAOYSA-N
MW389.06 g/mol
LogP4.84
Rot. Bonds5

About 3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline

3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline (PubChem CID 63505886) has the molecular formula C14H12Br2FNO and a molecular weight of 389.06 g/mol. Its IUPAC name is 3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline
PubChem CID63505886
Molecular FormulaC14H12Br2FNO
Molecular Weight389.06 g/mol
Exact Mass386.93
IUPAC Name3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline
SMILESFc1ccc(OCCNc2cccc(Br)c2)c(Br)c1
InChIInChI=1S/C14H12Br2FNO/c15-10-2-1-3-12(8-10)18-6-7-19-14-5-4-11(17)9-13(14)16/h1-5,8-9,18H,6-7H2
InChIKeyBVJJAWHDVQQCMZ-UHFFFAOYSA-N
XLogP4.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.06
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline
CID 63517825
3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]aniline
CID 62573032
3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline
CID 55093133
3-bromo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]aniline
CID 63505711
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline
CID 107101708
N-[2-(4-bromophenoxy)ethyl]-3-fluoroaniline
CID 60678805
N-[2-(2-ethoxyphenoxy)ethyl]-3-fluoroaniline
CID 62572879
3-fluoro-N-(2-naphthalen-1-yloxyethyl)aniline
CID 63506410
N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline
CID 114676990
2-(2-bromo-4-fluorophenoxy)ethanamine
CID 22688771
4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 62450936
N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline
CID 79769430

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline?
The IUPAC name of 3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline (CID 63505886) is 3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline is Fc1ccc(OCCNc2cccc(Br)c2)c(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline?
The InChIKey is BVJJAWHDVQQCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2FNO/c15-10-2-1-3-12(8-10)18-6-7-19-14-5-4-11(17)9-13(14)16/h1-5,8-9,18H,6-7H2.
What are the key properties of 3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline?
3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline has a molecular weight of 389.06 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline is sourced from PubChem (CID 63505886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).