5-bromo-3-fluoro-1-N-(oxetan-2-ylmethyl)benzene-1,2-diamine

C10H12BrFN2O — CID 175522720

IUPAC5-bromo-3-fluoro-1-N-(oxetan-2-ylmethyl)benzene-1,2-diamine
SMILESNc1c(F)cc(Br)cc1NCC1CCO1
InChIInChI=1S/C10H12BrFN2O/c11-6-3-8(12)10(13)9(4-6)14-5-7-1-2-15-7/h3-4,7,14H,1-2,5,13H2
InChIKeyVFCPQTNBVGHAHN-UHFFFAOYSA-N
MW275.12 g/mol
LogP2.37
Rot. Bonds3

About 5-bromo-3-fluoro-1-N-(oxetan-2-ylmethyl)benzene-1,2-diamine

5-bromo-3-fluoro-1-N-(oxetan-2-ylmethyl)benzene-1,2-diamine (PubChem CID 175522720) has the molecular formula C10H12BrFN2O and a molecular weight of 275.12 g/mol. Its IUPAC name is 5-bromo-3-fluoro-1-N-(oxetan-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name5-bromo-3-fluoro-1-N-(oxetan-2-ylmethyl)benzene-1,2-diamine
PubChem CID175522720
Molecular FormulaC10H12BrFN2O
Molecular Weight275.12 g/mol
Exact Mass274.01
IUPAC Name5-bromo-3-fluoro-1-N-(oxetan-2-ylmethyl)benzene-1,2-diamine
SMILESNc1c(F)cc(Br)cc1NCC1CCO1
InChIInChI=1S/C10H12BrFN2O/c11-6-3-8(12)10(13)9(4-6)14-5-7-1-2-15-7/h3-4,7,14H,1-2,5,13H2
InChIKeyVFCPQTNBVGHAHN-UHFFFAOYSA-N
XLogP2.37
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoro-1-N-(oxetan-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 5-bromo-3-fluoro-1-N-(oxetan-2-ylmethyl)benzene-1,2-diamine (CID 175522720) is 5-bromo-3-fluoro-1-N-(oxetan-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 5-bromo-3-fluoro-1-N-(oxetan-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 5-bromo-3-fluoro-1-N-(oxetan-2-ylmethyl)benzene-1,2-diamine is Nc1c(F)cc(Br)cc1NCC1CCO1.
What is the InChIKey of 5-bromo-3-fluoro-1-N-(oxetan-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is VFCPQTNBVGHAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2O/c11-6-3-8(12)10(13)9(4-6)14-5-7-1-2-15-7/h3-4,7,14H,1-2,5,13H2.
What are the key properties of 5-bromo-3-fluoro-1-N-(oxetan-2-ylmethyl)benzene-1,2-diamine?
5-bromo-3-fluoro-1-N-(oxetan-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 275.12 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-fluoro-1-N-(oxetan-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 175522720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).