3-(4-bromo-3-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine

C11H12BrClF3N — CID 132588809

IUPAC3-(4-bromo-3-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine
SMILESCC(C)(c1ccc(Br)c(Cl)c1)C(N)C(F)(F)F
InChIInChI=1S/C11H12BrClF3N/c1-10(2,9(17)11(14,15)16)6-3-4-7(12)8(13)5-6/h3-5,9H,17H2,1-2H3
InChIKeyMENRDBPMVLRUKH-UHFFFAOYSA-N
MW330.58 g/mol
LogP4.27
Rot. Bonds2

About 3-(4-bromo-3-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine

3-(4-bromo-3-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine (PubChem CID 132588809) has the molecular formula C11H12BrClF3N and a molecular weight of 330.58 g/mol. Its IUPAC name is 3-(4-bromo-3-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine.

Molecular Properties

Compound Name3-(4-bromo-3-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine
PubChem CID132588809
Molecular FormulaC11H12BrClF3N
Molecular Weight330.58 g/mol
Exact Mass328.98
IUPAC Name3-(4-bromo-3-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine
SMILESCC(C)(c1ccc(Br)c(Cl)c1)C(N)C(F)(F)F
InChIInChI=1S/C11H12BrClF3N/c1-10(2,9(17)11(14,15)16)6-3-4-7(12)8(13)5-6/h3-5,9H,17H2,1-2H3
InChIKeyMENRDBPMVLRUKH-UHFFFAOYSA-N
XLogP4.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.58
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine?
The IUPAC name of 3-(4-bromo-3-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine (CID 132588809) is 3-(4-bromo-3-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine.
What is the SMILES notation for 3-(4-bromo-3-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine?
The canonical SMILES for 3-(4-bromo-3-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine is CC(C)(c1ccc(Br)c(Cl)c1)C(N)C(F)(F)F.
What is the InChIKey of 3-(4-bromo-3-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine?
The InChIKey is MENRDBPMVLRUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClF3N/c1-10(2,9(17)11(14,15)16)6-3-4-7(12)8(13)5-6/h3-5,9H,17H2,1-2H3.
What are the key properties of 3-(4-bromo-3-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine?
3-(4-bromo-3-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine has a molecular weight of 330.58 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine is sourced from PubChem (CID 132588809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).