1-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine

C10H19BrF3NO — CID 107859237

IUPAC1-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine
SMILESCC(C)C(CBr)NCCCOCC(F)(F)F
InChIInChI=1S/C10H19BrF3NO/c1-8(2)9(6-11)15-4-3-5-16-7-10(12,13)14/h8-9,15H,3-7H2,1-2H3
InChIKeyJBKBIODKQKSPMG-UHFFFAOYSA-N
MW306.17 g/mol
LogP2.96
Rot. Bonds8

About 1-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine

1-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine (PubChem CID 107859237) has the molecular formula C10H19BrF3NO and a molecular weight of 306.17 g/mol. Its IUPAC name is 1-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine.

Molecular Properties

Compound Name1-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine
PubChem CID107859237
Molecular FormulaC10H19BrF3NO
Molecular Weight306.17 g/mol
Exact Mass305.06
IUPAC Name1-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine
SMILESCC(C)C(CBr)NCCCOCC(F)(F)F
InChIInChI=1S/C10H19BrF3NO/c1-8(2)9(6-11)15-4-3-5-16-7-10(12,13)14/h8-9,15H,3-7H2,1-2H3
InChIKeyJBKBIODKQKSPMG-UHFFFAOYSA-N
XLogP2.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine?
The IUPAC name of 1-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine (CID 107859237) is 1-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine.
What is the SMILES notation for 1-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine?
The canonical SMILES for 1-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine is CC(C)C(CBr)NCCCOCC(F)(F)F.
What is the InChIKey of 1-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine?
The InChIKey is JBKBIODKQKSPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrF3NO/c1-8(2)9(6-11)15-4-3-5-16-7-10(12,13)14/h8-9,15H,3-7H2,1-2H3.
What are the key properties of 1-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine?
1-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine has a molecular weight of 306.17 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine is sourced from PubChem (CID 107859237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).