2-bromo-N-ethyl-3,3,3-trifluoro-N-(oxolan-2-ylmethyl)propan-1-amine

C10H17BrF3NO — CID 64758357

IUPAC2-bromo-N-ethyl-3,3,3-trifluoro-N-(oxolan-2-ylmethyl)propan-1-amine
SMILESCCN(CC1CCCO1)CC(Br)C(F)(F)F
InChIInChI=1S/C10H17BrF3NO/c1-2-15(6-8-4-3-5-16-8)7-9(11)10(12,13)14/h8-9H,2-7H2,1H3
InChIKeyJTTFCDYBDUECGW-UHFFFAOYSA-N
MW304.15 g/mol
LogP2.81
Rot. Bonds5

About 2-bromo-N-ethyl-3,3,3-trifluoro-N-(oxolan-2-ylmethyl)propan-1-amine

2-bromo-N-ethyl-3,3,3-trifluoro-N-(oxolan-2-ylmethyl)propan-1-amine (PubChem CID 64758357) has the molecular formula C10H17BrF3NO and a molecular weight of 304.15 g/mol. Its IUPAC name is 2-bromo-N-ethyl-3,3,3-trifluoro-N-(oxolan-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name2-bromo-N-ethyl-3,3,3-trifluoro-N-(oxolan-2-ylmethyl)propan-1-amine
PubChem CID64758357
Molecular FormulaC10H17BrF3NO
Molecular Weight304.15 g/mol
Exact Mass303.04
IUPAC Name2-bromo-N-ethyl-3,3,3-trifluoro-N-(oxolan-2-ylmethyl)propan-1-amine
SMILESCCN(CC1CCCO1)CC(Br)C(F)(F)F
InChIInChI=1S/C10H17BrF3NO/c1-2-15(6-8-4-3-5-16-8)7-9(11)10(12,13)14/h8-9H,2-7H2,1H3
InChIKeyJTTFCDYBDUECGW-UHFFFAOYSA-N
XLogP2.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-N-ethyl-3,3,3-trifluoro-N-(oxolan-2-ylmethyl)propan-1-amine?
The IUPAC name of 2-bromo-N-ethyl-3,3,3-trifluoro-N-(oxolan-2-ylmethyl)propan-1-amine (CID 64758357) is 2-bromo-N-ethyl-3,3,3-trifluoro-N-(oxolan-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 2-bromo-N-ethyl-3,3,3-trifluoro-N-(oxolan-2-ylmethyl)propan-1-amine?
The canonical SMILES for 2-bromo-N-ethyl-3,3,3-trifluoro-N-(oxolan-2-ylmethyl)propan-1-amine is CCN(CC1CCCO1)CC(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-N-ethyl-3,3,3-trifluoro-N-(oxolan-2-ylmethyl)propan-1-amine?
The InChIKey is JTTFCDYBDUECGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrF3NO/c1-2-15(6-8-4-3-5-16-8)7-9(11)10(12,13)14/h8-9H,2-7H2,1H3.
What are the key properties of 2-bromo-N-ethyl-3,3,3-trifluoro-N-(oxolan-2-ylmethyl)propan-1-amine?
2-bromo-N-ethyl-3,3,3-trifluoro-N-(oxolan-2-ylmethyl)propan-1-amine has a molecular weight of 304.15 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethyl-3,3,3-trifluoro-N-(oxolan-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 64758357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).