4-(4-bromo-2,5-difluorophenyl)-N-(2-methoxyethyl)butan-1-amine

C13H18BrF2NO — CID 65303585

IUPAC4-(4-bromo-2,5-difluorophenyl)-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCc1cc(F)c(Br)cc1F
InChIInChI=1S/C13H18BrF2NO/c1-18-7-6-17-5-3-2-4-10-8-13(16)11(14)9-12(10)15/h8-9,17H,2-7H2,1H3
InChIKeyQIFIFZNWTYHQIE-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.29
Rot. Bonds8

About 4-(4-bromo-2,5-difluorophenyl)-N-(2-methoxyethyl)butan-1-amine

4-(4-bromo-2,5-difluorophenyl)-N-(2-methoxyethyl)butan-1-amine (PubChem CID 65303585) has the molecular formula C13H18BrF2NO and a molecular weight of 322.19 g/mol. Its IUPAC name is 4-(4-bromo-2,5-difluorophenyl)-N-(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name4-(4-bromo-2,5-difluorophenyl)-N-(2-methoxyethyl)butan-1-amine
PubChem CID65303585
Molecular FormulaC13H18BrF2NO
Molecular Weight322.19 g/mol
Exact Mass321.05
IUPAC Name4-(4-bromo-2,5-difluorophenyl)-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCc1cc(F)c(Br)cc1F
InChIInChI=1S/C13H18BrF2NO/c1-18-7-6-17-5-3-2-4-10-8-13(16)11(14)9-12(10)15/h8-9,17H,2-7H2,1H3
InChIKeyQIFIFZNWTYHQIE-UHFFFAOYSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine
CID 64503065
6-(4-bromo-2,5-difluorophenyl)-N-(2-methylpropyl)hexan-1-amine
CID 65306559
5-(4-bromo-2,5-dimethylphenyl)-N-(2-methoxyethyl)pentan-1-amine
CID 65305614
4-(4-bromo-3-fluorophenoxy)-N-(2-methoxyethyl)butan-1-amine
CID 65201584
6-(2,5-dibromothiophen-3-yl)-N-(2-methoxyethyl)hexan-1-amine
CID 65306343
5-(5-bromo-2-methoxy-4-methylphenyl)-N-(2-methoxyethyl)pentan-1-amine
CID 65432429
N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 107951104
6-(4-bromo-5-chloro-2-fluorophenyl)-N-propylhexan-1-amine
CID 105400378
3-(2-bromophenyl)-N-(2-methoxyethyl)propan-1-amine
CID 62603094
4-(2,5-dichlorophenyl)-N-(2-methoxyethyl)butan-1-amine
CID 65302872
3-(4-bromo-2,5-difluorophenyl)propan-1-amine
CID 84803842
2-(2-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)ethanamine
CID 102878757

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,5-difluorophenyl)-N-(2-methoxyethyl)butan-1-amine?
The IUPAC name of 4-(4-bromo-2,5-difluorophenyl)-N-(2-methoxyethyl)butan-1-amine (CID 65303585) is 4-(4-bromo-2,5-difluorophenyl)-N-(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 4-(4-bromo-2,5-difluorophenyl)-N-(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 4-(4-bromo-2,5-difluorophenyl)-N-(2-methoxyethyl)butan-1-amine is COCCNCCCCc1cc(F)c(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2,5-difluorophenyl)-N-(2-methoxyethyl)butan-1-amine?
The InChIKey is QIFIFZNWTYHQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NO/c1-18-7-6-17-5-3-2-4-10-8-13(16)11(14)9-12(10)15/h8-9,17H,2-7H2,1H3.
What are the key properties of 4-(4-bromo-2,5-difluorophenyl)-N-(2-methoxyethyl)butan-1-amine?
4-(4-bromo-2,5-difluorophenyl)-N-(2-methoxyethyl)butan-1-amine has a molecular weight of 322.19 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,5-difluorophenyl)-N-(2-methoxyethyl)butan-1-amine is sourced from PubChem (CID 65303585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).