4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine

C13H19BrFNO — CID 64503065

IUPAC4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCc1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFNO/c1-17-9-8-16-7-3-2-4-11-5-6-12(15)10-13(11)14/h5-6,10,16H,2-4,7-9H2,1H3
InChIKeyPIIJSGNCPBGLNC-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.15
Rot. Bonds8

About 4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine

4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine (PubChem CID 64503065) has the molecular formula C13H19BrFNO and a molecular weight of 304.20 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine
PubChem CID64503065
Molecular FormulaC13H19BrFNO
Molecular Weight304.20 g/mol
Exact Mass303.06
IUPAC Name4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCc1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFNO/c1-17-9-8-16-7-3-2-4-11-5-6-12(15)10-13(11)14/h5-6,10,16H,2-4,7-9H2,1H3
InChIKeyPIIJSGNCPBGLNC-UHFFFAOYSA-N
XLogP3.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 53.15
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

4-(4-bromo-2,5-difluorophenyl)-N-(2-methoxyethyl)butan-1-amine
CID 65303585
5-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 79598285
1-(2-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)propan-2-one
CID 116591470
3-(2-bromophenyl)-N-(2-methoxyethyl)propan-1-amine
CID 62603094
5-(4-bromo-2,5-dimethylphenyl)-N-(2-methoxyethyl)pentan-1-amine
CID 65305614
5-(5-fluoro-2-methoxyphenyl)-N-[5-(5-fluoro-2-methoxyphenyl)pentyl]pentan-1-amine
CID 143286054
N-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine
CID 62528631
N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 28569077
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
2-bromo-1-(3-bromopropyl)-4-fluorobenzene
CID 62604582
2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene
CID 62318931

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine?
The IUPAC name of 4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine (CID 64503065) is 4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine is COCCNCCCCc1ccc(F)cc1Br.
What is the InChIKey of 4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine?
The InChIKey is PIIJSGNCPBGLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO/c1-17-9-8-16-7-3-2-4-11-5-6-12(15)10-13(11)14/h5-6,10,16H,2-4,7-9H2,1H3.
What are the key properties of 4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine?
4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine has a molecular weight of 304.20 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine is sourced from PubChem (CID 64503065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).