2-bromo-N-(2-butoxyethyl)-4-fluoroaniline

C12H17BrFNO — CID 61483215

IUPAC2-bromo-N-(2-butoxyethyl)-4-fluoroaniline
SMILESCCCCOCCNc1ccc(F)cc1Br
InChIInChI=1S/C12H17BrFNO/c1-2-3-7-16-8-6-15-12-5-4-10(14)9-11(12)13/h4-5,9,15H,2-3,6-8H2,1H3
InChIKeyUPKYDAYIRIQMIQ-UHFFFAOYSA-N
MW290.18 g/mol
LogP3.82
Rot. Bonds7

About 2-bromo-N-(2-butoxyethyl)-4-fluoroaniline

2-bromo-N-(2-butoxyethyl)-4-fluoroaniline (PubChem CID 61483215) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is 2-bromo-N-(2-butoxyethyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-(2-butoxyethyl)-4-fluoroaniline
PubChem CID61483215
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC Name2-bromo-N-(2-butoxyethyl)-4-fluoroaniline
SMILESCCCCOCCNc1ccc(F)cc1Br
InChIInChI=1S/C12H17BrFNO/c1-2-3-7-16-8-6-15-12-5-4-10(14)9-11(12)13/h4-5,9,15H,2-3,6-8H2,1H3
InChIKeyUPKYDAYIRIQMIQ-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 53.82
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-fluorophenoxy)ethyl]-2-butoxyethanamine
CID 62572554
N-(2-butoxyethyl)-4-fluoroaniline
CID 61482924
2-chloro-4-fluoro-N-(2-propoxyethyl)aniline
CID 106451563
4-fluoro-N-(2-heptoxyethyl)aniline
CID 63505615
N-(2-butoxyethyl)-3,5-dimethylaniline
CID 61483002
2-bromo-N-(cyclopropylmethyl)-4-fluoroaniline
CID 43560333
2-chloro-N-(2-ethoxyethyl)-4-fluoroaniline
CID 43387861
5-bromo-2,4-difluoro-N-(2-propoxyethyl)aniline
CID 106452646
N-(2-butoxyethyl)-6-fluoro-1H-benzimidazol-2-amine
CID 103294786
N-(2-butoxyethyl)-2-chloro-4-iodoaniline
CID 107606504
2-bromo-5-fluoro-N-(2-methoxyethyl)aniline
CID 107635967
N-(2-butoxyethyl)-2,3,5,6-tetrafluoroaniline
CID 107644359

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-butoxyethyl)-4-fluoroaniline?
The IUPAC name of 2-bromo-N-(2-butoxyethyl)-4-fluoroaniline (CID 61483215) is 2-bromo-N-(2-butoxyethyl)-4-fluoroaniline.
What is the SMILES notation for 2-bromo-N-(2-butoxyethyl)-4-fluoroaniline?
The canonical SMILES for 2-bromo-N-(2-butoxyethyl)-4-fluoroaniline is CCCCOCCNc1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-N-(2-butoxyethyl)-4-fluoroaniline?
The InChIKey is UPKYDAYIRIQMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-2-3-7-16-8-6-15-12-5-4-10(14)9-11(12)13/h4-5,9,15H,2-3,6-8H2,1H3.
What are the key properties of 2-bromo-N-(2-butoxyethyl)-4-fluoroaniline?
2-bromo-N-(2-butoxyethyl)-4-fluoroaniline has a molecular weight of 290.18 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-butoxyethyl)-4-fluoroaniline is sourced from PubChem (CID 61483215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).