3-methyl-1-phenyl-2-(2,2,2-trifluoroethoxy)butan-1-amine

C13H18F3NO — CID 16792576

IUPAC3-methyl-1-phenyl-2-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCC(C)C(OCC(F)(F)F)C(N)c1ccccc1
InChIInChI=1S/C13H18F3NO/c1-9(2)12(18-8-13(14,15)16)11(17)10-6-4-3-5-7-10/h3-7,9,11-12H,8,17H2,1-2H3
InChIKeyQTIXHTPBNTVFMQ-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.29
Rot. Bonds5

About 3-methyl-1-phenyl-2-(2,2,2-trifluoroethoxy)butan-1-amine

3-methyl-1-phenyl-2-(2,2,2-trifluoroethoxy)butan-1-amine (PubChem CID 16792576) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-methyl-1-phenyl-2-(2,2,2-trifluoroethoxy)butan-1-amine.

Molecular Properties

Compound Name3-methyl-1-phenyl-2-(2,2,2-trifluoroethoxy)butan-1-amine
PubChem CID16792576
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name3-methyl-1-phenyl-2-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCC(C)C(OCC(F)(F)F)C(N)c1ccccc1
InChIInChI=1S/C13H18F3NO/c1-9(2)12(18-8-13(14,15)16)11(17)10-6-4-3-5-7-10/h3-7,9,11-12H,8,17H2,1-2H3
InChIKeyQTIXHTPBNTVFMQ-UHFFFAOYSA-N
XLogP3.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-2-(2,2,2-trifluoroethoxy)butan-1-amine?
The IUPAC name of 3-methyl-1-phenyl-2-(2,2,2-trifluoroethoxy)butan-1-amine (CID 16792576) is 3-methyl-1-phenyl-2-(2,2,2-trifluoroethoxy)butan-1-amine.
What is the SMILES notation for 3-methyl-1-phenyl-2-(2,2,2-trifluoroethoxy)butan-1-amine?
The canonical SMILES for 3-methyl-1-phenyl-2-(2,2,2-trifluoroethoxy)butan-1-amine is CC(C)C(OCC(F)(F)F)C(N)c1ccccc1.
What is the InChIKey of 3-methyl-1-phenyl-2-(2,2,2-trifluoroethoxy)butan-1-amine?
The InChIKey is QTIXHTPBNTVFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-9(2)12(18-8-13(14,15)16)11(17)10-6-4-3-5-7-10/h3-7,9,11-12H,8,17H2,1-2H3.
What are the key properties of 3-methyl-1-phenyl-2-(2,2,2-trifluoroethoxy)butan-1-amine?
3-methyl-1-phenyl-2-(2,2,2-trifluoroethoxy)butan-1-amine has a molecular weight of 261.29 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-2-(2,2,2-trifluoroethoxy)butan-1-amine is sourced from PubChem (CID 16792576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).