5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline

C12H17BrFNO2 — CID 103178584

IUPAC5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
SMILESCOCCCOCCNc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFNO2/c1-16-6-2-7-17-8-5-15-12-9-10(13)3-4-11(12)14/h3-4,9,15H,2,5-8H2,1H3
InChIKeyUHIZYHQBJKOXGS-UHFFFAOYSA-N
MW306.18 g/mol
LogP3.05
Rot. Bonds8

About 5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline

5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline (PubChem CID 103178584) has the molecular formula C12H17BrFNO2 and a molecular weight of 306.18 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
PubChem CID103178584
Molecular FormulaC12H17BrFNO2
Molecular Weight306.18 g/mol
Exact Mass305.04
IUPAC Name5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
SMILESCOCCCOCCNc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFNO2/c1-16-6-2-7-17-8-5-15-12-9-10(13)3-4-11(12)14/h3-4,9,15H,2,5-8H2,1H3
InChIKeyUHIZYHQBJKOXGS-UHFFFAOYSA-N
XLogP3.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline
CID 103178607
5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451652
3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 62566662
3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 103178421
5-bromo-2-fluoro-N-(2-propan-2-yloxyethyl)aniline
CID 61485154
5-bromo-N-[2-(4-bromophenoxy)ethyl]-2-fluoroaniline
CID 63488371
5-bromo-N-(2-methoxyethyl)-2-methylaniline
CID 43806040
2,5-difluoro-N-(2-methoxyethyl)aniline
CID 28574542
5-chloro-2-fluoro-N-(4-methoxybutyl)aniline
CID 115735656
N-(5-bromo-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525087
5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline
CID 114472052
4-bromo-2-N-(3-methoxypropyl)benzene-1,2-diamine
CID 65343412

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline?
The IUPAC name of 5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline (CID 103178584) is 5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline?
The canonical SMILES for 5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline is COCCCOCCNc1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline?
The InChIKey is UHIZYHQBJKOXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2/c1-16-6-2-7-17-8-5-15-12-9-10(13)3-4-11(12)14/h3-4,9,15H,2,5-8H2,1H3.
What are the key properties of 5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline?
5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline has a molecular weight of 306.18 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline is sourced from PubChem (CID 103178584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).