1,1,1-trifluoro-3-methyl-3-(2,4,5-trifluorophenyl)butan-2-amine

C11H11F6N — CID 132588639

IUPAC1,1,1-trifluoro-3-methyl-3-(2,4,5-trifluorophenyl)butan-2-amine
SMILESCC(C)(c1cc(F)c(F)cc1F)C(N)C(F)(F)F
InChIInChI=1S/C11H11F6N/c1-10(2,9(18)11(15,16)17)5-3-7(13)8(14)4-6(5)12/h3-4,9H,18H2,1-2H3
InChIKeyGERGNBKHKIEFPP-UHFFFAOYSA-N
MW271.20 g/mol
LogP3.27
Rot. Bonds2

About 1,1,1-trifluoro-3-methyl-3-(2,4,5-trifluorophenyl)butan-2-amine

1,1,1-trifluoro-3-methyl-3-(2,4,5-trifluorophenyl)butan-2-amine (PubChem CID 132588639) has the molecular formula C11H11F6N and a molecular weight of 271.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methyl-3-(2,4,5-trifluorophenyl)butan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-3-methyl-3-(2,4,5-trifluorophenyl)butan-2-amine
PubChem CID132588639
Molecular FormulaC11H11F6N
Molecular Weight271.20 g/mol
Exact Mass271.08
IUPAC Name1,1,1-trifluoro-3-methyl-3-(2,4,5-trifluorophenyl)butan-2-amine
SMILESCC(C)(c1cc(F)c(F)cc1F)C(N)C(F)(F)F
InChIInChI=1S/C11H11F6N/c1-10(2,9(18)11(15,16)17)5-3-7(13)8(14)4-6(5)12/h3-4,9H,18H2,1-2H3
InChIKeyGERGNBKHKIEFPP-UHFFFAOYSA-N
XLogP3.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-methyl-3-(2,4,5-trifluorophenyl)butan-2-amine?
The IUPAC name of 1,1,1-trifluoro-3-methyl-3-(2,4,5-trifluorophenyl)butan-2-amine (CID 132588639) is 1,1,1-trifluoro-3-methyl-3-(2,4,5-trifluorophenyl)butan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-3-methyl-3-(2,4,5-trifluorophenyl)butan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-3-methyl-3-(2,4,5-trifluorophenyl)butan-2-amine is CC(C)(c1cc(F)c(F)cc1F)C(N)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-methyl-3-(2,4,5-trifluorophenyl)butan-2-amine?
The InChIKey is GERGNBKHKIEFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6N/c1-10(2,9(18)11(15,16)17)5-3-7(13)8(14)4-6(5)12/h3-4,9H,18H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-methyl-3-(2,4,5-trifluorophenyl)butan-2-amine?
1,1,1-trifluoro-3-methyl-3-(2,4,5-trifluorophenyl)butan-2-amine has a molecular weight of 271.20 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-methyl-3-(2,4,5-trifluorophenyl)butan-2-amine is sourced from PubChem (CID 132588639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).