1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol

C10H13BrFNO2 — CID 171860020

IUPAC1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol
SMILESCc1c(N)cc(F)cc1C(O)C(O)CBr
InChIInChI=1S/C10H13BrFNO2/c1-5-7(10(15)9(14)4-11)2-6(12)3-8(5)13/h2-3,9-10,14-15H,4,13H2,1H3
InChIKeyACPAYQZGOLIQFQ-UHFFFAOYSA-N
MW278.12 g/mol
LogP1.51
Rot. Bonds3

About 1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol

1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol (PubChem CID 171860020) has the molecular formula C10H13BrFNO2 and a molecular weight of 278.12 g/mol. Its IUPAC name is 1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol.

Molecular Properties

Compound Name1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol
PubChem CID171860020
Molecular FormulaC10H13BrFNO2
Molecular Weight278.12 g/mol
Exact Mass277.01
IUPAC Name1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol
SMILESCc1c(N)cc(F)cc1C(O)C(O)CBr
InChIInChI=1S/C10H13BrFNO2/c1-5-7(10(15)9(14)4-11)2-6(12)3-8(5)13/h2-3,9-10,14-15H,4,13H2,1H3
InChIKeyACPAYQZGOLIQFQ-UHFFFAOYSA-N
XLogP1.51
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol?
The IUPAC name of 1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol (CID 171860020) is 1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol.
What is the SMILES notation for 1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol?
The canonical SMILES for 1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol is Cc1c(N)cc(F)cc1C(O)C(O)CBr.
What is the InChIKey of 1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol?
The InChIKey is ACPAYQZGOLIQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNO2/c1-5-7(10(15)9(14)4-11)2-6(12)3-8(5)13/h2-3,9-10,14-15H,4,13H2,1H3.
What are the key properties of 1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol?
1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol has a molecular weight of 278.12 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol is sourced from PubChem (CID 171860020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).