4-(3-aminopropyl)-6-bromo-2,3-difluorophenol

C9H10BrF2NO — CID 117419034

IUPAC4-(3-aminopropyl)-6-bromo-2,3-difluorophenol
SMILESNCCCc1cc(Br)c(O)c(F)c1F
InChIInChI=1S/C9H10BrF2NO/c10-6-4-5(2-1-3-13)7(11)8(12)9(6)14/h4,14H,1-3,13H2
InChIKeyIIELXROJIFWKMS-UHFFFAOYSA-N
MW266.08 g/mol
LogP2.32
Rot. Bonds3

About 4-(3-aminopropyl)-6-bromo-2,3-difluorophenol

4-(3-aminopropyl)-6-bromo-2,3-difluorophenol (PubChem CID 117419034) has the molecular formula C9H10BrF2NO and a molecular weight of 266.08 g/mol. Its IUPAC name is 4-(3-aminopropyl)-6-bromo-2,3-difluorophenol.

Molecular Properties

Compound Name4-(3-aminopropyl)-6-bromo-2,3-difluorophenol
PubChem CID117419034
Molecular FormulaC9H10BrF2NO
Molecular Weight266.08 g/mol
Exact Mass264.99
IUPAC Name4-(3-aminopropyl)-6-bromo-2,3-difluorophenol
SMILESNCCCc1cc(Br)c(O)c(F)c1F
InChIInChI=1S/C9H10BrF2NO/c10-6-4-5(2-1-3-13)7(11)8(12)9(6)14/h4,14H,1-3,13H2
InChIKeyIIELXROJIFWKMS-UHFFFAOYSA-N
XLogP2.32
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-aminopropyl)-6-bromo-2,3-difluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid
CID 117475596
2-(3-aminopropyl)-4-bromo-5-fluorophenol
CID 83900240
6-(2-aminoethyl)-4-bromo-2,3-difluorophenol
CID 83900500
2-(3-aminopropyl)-6-bromo-3,4-difluorophenol
CID 83902395
5-(3-aminopropyl)-2-bromo-6-fluoro-3-methylphenol
CID 117409500
2-(4-aminobutyl)-4-bromo-5-fluorophenol
CID 117409491
2-(3-aminopropyl)-4-bromo-6-fluorophenol
CID 83900251
2-(3-aminopropyl)-6-bromo-3-fluoro-4-methylphenol
CID 84806983
6-(3-aminopropyl)-4-bromo-2,3-dimethylphenol
CID 83901624
4-(3-aminopropyl)-3-fluoro-6-methylbenzene-1,2-diol
CID 117288575
3-(4-bromo-2,5-difluorophenyl)propan-1-amine
CID 84803842
2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol
CID 117433020

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-6-bromo-2,3-difluorophenol?
The IUPAC name of 4-(3-aminopropyl)-6-bromo-2,3-difluorophenol (CID 117419034) is 4-(3-aminopropyl)-6-bromo-2,3-difluorophenol.
What is the SMILES notation for 4-(3-aminopropyl)-6-bromo-2,3-difluorophenol?
The canonical SMILES for 4-(3-aminopropyl)-6-bromo-2,3-difluorophenol is NCCCc1cc(Br)c(O)c(F)c1F.
What is the InChIKey of 4-(3-aminopropyl)-6-bromo-2,3-difluorophenol?
The InChIKey is IIELXROJIFWKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2NO/c10-6-4-5(2-1-3-13)7(11)8(12)9(6)14/h4,14H,1-3,13H2.
What are the key properties of 4-(3-aminopropyl)-6-bromo-2,3-difluorophenol?
4-(3-aminopropyl)-6-bromo-2,3-difluorophenol has a molecular weight of 266.08 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-6-bromo-2,3-difluorophenol is sourced from PubChem (CID 117419034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).