3-(3-bromophenyl)-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine

C14H17BrF3N — CID 106704306

IUPAC3-(3-bromophenyl)-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine
SMILESCC(CC(F)(F)F)NC1CC(c2cccc(Br)c2)C1
InChIInChI=1S/C14H17BrF3N/c1-9(8-14(16,17)18)19-13-6-11(7-13)10-3-2-4-12(15)5-10/h2-5,9,11,13,19H,6-8H2,1H3
InChIKeyJIPGDQFECADUNN-UHFFFAOYSA-N
MW336.20 g/mol
LogP4.63
Rot. Bonds4

About 3-(3-bromophenyl)-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine

3-(3-bromophenyl)-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine (PubChem CID 106704306) has the molecular formula C14H17BrF3N and a molecular weight of 336.20 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine
PubChem CID106704306
Molecular FormulaC14H17BrF3N
Molecular Weight336.20 g/mol
Exact Mass335.05
IUPAC Name3-(3-bromophenyl)-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine
SMILESCC(CC(F)(F)F)NC1CC(c2cccc(Br)c2)C1
InChIInChI=1S/C14H17BrF3N/c1-9(8-14(16,17)18)19-13-6-11(7-13)10-3-2-4-12(15)5-10/h2-5,9,11,13,19H,6-8H2,1H3
InChIKeyJIPGDQFECADUNN-UHFFFAOYSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine?
The IUPAC name of 3-(3-bromophenyl)-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine (CID 106704306) is 3-(3-bromophenyl)-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine.
What is the SMILES notation for 3-(3-bromophenyl)-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine?
The canonical SMILES for 3-(3-bromophenyl)-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine is CC(CC(F)(F)F)NC1CC(c2cccc(Br)c2)C1.
What is the InChIKey of 3-(3-bromophenyl)-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine?
The InChIKey is JIPGDQFECADUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3N/c1-9(8-14(16,17)18)19-13-6-11(7-13)10-3-2-4-12(15)5-10/h2-5,9,11,13,19H,6-8H2,1H3.
What are the key properties of 3-(3-bromophenyl)-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine?
3-(3-bromophenyl)-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine has a molecular weight of 336.20 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine is sourced from PubChem (CID 106704306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).