2-(bromomethyl)-2-ethyl-N-propyl-N-(2,2,2-trifluoroethyl)butan-1-amine

C12H23BrF3N — CID 65003394

IUPAC2-(bromomethyl)-2-ethyl-N-propyl-N-(2,2,2-trifluoroethyl)butan-1-amine
SMILESCCCN(CC(F)(F)F)CC(CC)(CC)CBr
InChIInChI=1S/C12H23BrF3N/c1-4-7-17(10-12(14,15)16)9-11(5-2,6-3)8-13/h4-10H2,1-3H3
InChIKeyHQOADPNSZMXZIY-UHFFFAOYSA-N
MW318.22 g/mol
LogP4.46
Rot. Bonds8

About 2-(bromomethyl)-2-ethyl-N-propyl-N-(2,2,2-trifluoroethyl)butan-1-amine

2-(bromomethyl)-2-ethyl-N-propyl-N-(2,2,2-trifluoroethyl)butan-1-amine (PubChem CID 65003394) has the molecular formula C12H23BrF3N and a molecular weight of 318.22 g/mol. Its IUPAC name is 2-(bromomethyl)-2-ethyl-N-propyl-N-(2,2,2-trifluoroethyl)butan-1-amine.

Molecular Properties

Compound Name2-(bromomethyl)-2-ethyl-N-propyl-N-(2,2,2-trifluoroethyl)butan-1-amine
PubChem CID65003394
Molecular FormulaC12H23BrF3N
Molecular Weight318.22 g/mol
Exact Mass317.10
IUPAC Name2-(bromomethyl)-2-ethyl-N-propyl-N-(2,2,2-trifluoroethyl)butan-1-amine
SMILESCCCN(CC(F)(F)F)CC(CC)(CC)CBr
InChIInChI=1S/C12H23BrF3N/c1-4-7-17(10-12(14,15)16)9-11(5-2,6-3)8-13/h4-10H2,1-3H3
InChIKeyHQOADPNSZMXZIY-UHFFFAOYSA-N
XLogP4.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 54.46
H-Bond Donors ≤ 50
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 2-(bromomethyl)-2-ethyl-N-propyl-N-(2,2,2-trifluoroethyl)butan-1-amine?
The IUPAC name of 2-(bromomethyl)-2-ethyl-N-propyl-N-(2,2,2-trifluoroethyl)butan-1-amine (CID 65003394) is 2-(bromomethyl)-2-ethyl-N-propyl-N-(2,2,2-trifluoroethyl)butan-1-amine.
What is the SMILES notation for 2-(bromomethyl)-2-ethyl-N-propyl-N-(2,2,2-trifluoroethyl)butan-1-amine?
The canonical SMILES for 2-(bromomethyl)-2-ethyl-N-propyl-N-(2,2,2-trifluoroethyl)butan-1-amine is CCCN(CC(F)(F)F)CC(CC)(CC)CBr.
What is the InChIKey of 2-(bromomethyl)-2-ethyl-N-propyl-N-(2,2,2-trifluoroethyl)butan-1-amine?
The InChIKey is HQOADPNSZMXZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrF3N/c1-4-7-17(10-12(14,15)16)9-11(5-2,6-3)8-13/h4-10H2,1-3H3.
What are the key properties of 2-(bromomethyl)-2-ethyl-N-propyl-N-(2,2,2-trifluoroethyl)butan-1-amine?
2-(bromomethyl)-2-ethyl-N-propyl-N-(2,2,2-trifluoroethyl)butan-1-amine has a molecular weight of 318.22 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2-ethyl-N-propyl-N-(2,2,2-trifluoroethyl)butan-1-amine is sourced from PubChem (CID 65003394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).