3-bromo-2,2-difluoropropan-1-amine

C3H6BrF2N — CID 22571475

IUPAC3-bromo-2,2-difluoropropan-1-amine
SMILESNCC(F)(F)CBr
InChIInChI=1S/C3H6BrF2N/c4-1-3(5,6)2-7/h1-2,7H2
InChIKeyJMHBJSHGVRYPRE-UHFFFAOYSA-N
MW173.99 g/mol
LogP0.98
Rot. Bonds2

About 3-bromo-2,2-difluoropropan-1-amine

3-bromo-2,2-difluoropropan-1-amine (PubChem CID 22571475) has the molecular formula C3H6BrF2N and a molecular weight of 173.99 g/mol. Its IUPAC name is 3-bromo-2,2-difluoropropan-1-amine.

Molecular Properties

Compound Name3-bromo-2,2-difluoropropan-1-amine
PubChem CID22571475
Molecular FormulaC3H6BrF2N
Molecular Weight173.99 g/mol
Exact Mass172.97
IUPAC Name3-bromo-2,2-difluoropropan-1-amine
SMILESNCC(F)(F)CBr
InChIInChI=1S/C3H6BrF2N/c4-1-3(5,6)2-7/h1-2,7H2
InChIKeyJMHBJSHGVRYPRE-UHFFFAOYSA-N
XLogP0.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.99
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,2-difluoropropan-1-amine?
The IUPAC name of 3-bromo-2,2-difluoropropan-1-amine (CID 22571475) is 3-bromo-2,2-difluoropropan-1-amine.
What is the SMILES notation for 3-bromo-2,2-difluoropropan-1-amine?
The canonical SMILES for 3-bromo-2,2-difluoropropan-1-amine is NCC(F)(F)CBr.
What is the InChIKey of 3-bromo-2,2-difluoropropan-1-amine?
The InChIKey is JMHBJSHGVRYPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6BrF2N/c4-1-3(5,6)2-7/h1-2,7H2.
What are the key properties of 3-bromo-2,2-difluoropropan-1-amine?
3-bromo-2,2-difluoropropan-1-amine has a molecular weight of 173.99 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,2-difluoropropan-1-amine is sourced from PubChem (CID 22571475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).