3-bromo-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propan-1-amine

C9H17BrF3N — CID 64996040

IUPAC3-bromo-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CBr)CN(CC(F)(F)F)C(C)C
InChIInChI=1S/C9H17BrF3N/c1-7(2)14(5-8(3)4-10)6-9(11,12)13/h7-8H,4-6H2,1-3H3
InChIKeyCZVDIFXXDUBOIX-UHFFFAOYSA-N
MW276.14 g/mol
LogP3.29
Rot. Bonds5

About 3-bromo-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propan-1-amine

3-bromo-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 64996040) has the molecular formula C9H17BrF3N and a molecular weight of 276.14 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name3-bromo-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID64996040
Molecular FormulaC9H17BrF3N
Molecular Weight276.14 g/mol
Exact Mass275.05
IUPAC Name3-bromo-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CBr)CN(CC(F)(F)F)C(C)C
InChIInChI=1S/C9H17BrF3N/c1-7(2)14(5-8(3)4-10)6-9(11,12)13/h7-8H,4-6H2,1-3H3
InChIKeyCZVDIFXXDUBOIX-UHFFFAOYSA-N
XLogP3.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 53.29
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 3-bromo-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 3-bromo-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 64996040) is 3-bromo-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 3-bromo-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 3-bromo-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propan-1-amine is CC(CBr)CN(CC(F)(F)F)C(C)C.
What is the InChIKey of 3-bromo-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is CZVDIFXXDUBOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrF3N/c1-7(2)14(5-8(3)4-10)6-9(11,12)13/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-bromo-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propan-1-amine?
3-bromo-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 276.14 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 64996040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).