(Z)-N-(bromomethyl)-4,4,4-trifluoro-3-methylbut-2-en-2-amine

C6H9BrF3N — CID 170145424

IUPAC(Z)-N-(bromomethyl)-4,4,4-trifluoro-3-methylbut-2-en-2-amine
SMILESC/C(NCBr)=C(\C)C(F)(F)F
InChIInChI=1S/C6H9BrF3N/c1-4(6(8,9)10)5(2)11-3-7/h11H,3H2,1-2H3/b5-4-
InChIKeyKHBAPGKOJZBSEP-PLNGDYQASA-N
MW232.04 g/mol
LogP2.78
Rot. Bonds2

About (Z)-N-(bromomethyl)-4,4,4-trifluoro-3-methylbut-2-en-2-amine

(Z)-N-(bromomethyl)-4,4,4-trifluoro-3-methylbut-2-en-2-amine (PubChem CID 170145424) has the molecular formula C6H9BrF3N and a molecular weight of 232.04 g/mol. Its IUPAC name is (Z)-N-(bromomethyl)-4,4,4-trifluoro-3-methylbut-2-en-2-amine.

Molecular Properties

Compound Name(Z)-N-(bromomethyl)-4,4,4-trifluoro-3-methylbut-2-en-2-amine
PubChem CID170145424
Molecular FormulaC6H9BrF3N
Molecular Weight232.04 g/mol
Exact Mass230.99
IUPAC Name(Z)-N-(bromomethyl)-4,4,4-trifluoro-3-methylbut-2-en-2-amine
SMILESC/C(NCBr)=C(\C)C(F)(F)F
InChIInChI=1S/C6H9BrF3N/c1-4(6(8,9)10)5(2)11-3-7/h11H,3H2,1-2H3/b5-4-
InChIKeyKHBAPGKOJZBSEP-PLNGDYQASA-N
XLogP2.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.04
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(bromomethyl)-4,4,4-trifluoro-3-methylbut-2-en-2-amine?
The IUPAC name of (Z)-N-(bromomethyl)-4,4,4-trifluoro-3-methylbut-2-en-2-amine (CID 170145424) is (Z)-N-(bromomethyl)-4,4,4-trifluoro-3-methylbut-2-en-2-amine.
What is the SMILES notation for (Z)-N-(bromomethyl)-4,4,4-trifluoro-3-methylbut-2-en-2-amine?
The canonical SMILES for (Z)-N-(bromomethyl)-4,4,4-trifluoro-3-methylbut-2-en-2-amine is C/C(NCBr)=C(\C)C(F)(F)F.
What is the InChIKey of (Z)-N-(bromomethyl)-4,4,4-trifluoro-3-methylbut-2-en-2-amine?
The InChIKey is KHBAPGKOJZBSEP-PLNGDYQASA-N. The full InChI is InChI=1S/C6H9BrF3N/c1-4(6(8,9)10)5(2)11-3-7/h11H,3H2,1-2H3/b5-4-.
What are the key properties of (Z)-N-(bromomethyl)-4,4,4-trifluoro-3-methylbut-2-en-2-amine?
(Z)-N-(bromomethyl)-4,4,4-trifluoro-3-methylbut-2-en-2-amine has a molecular weight of 232.04 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(bromomethyl)-4,4,4-trifluoro-3-methylbut-2-en-2-amine is sourced from PubChem (CID 170145424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).