4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine

C12H13F6NO — CID 104854651

IUPAC4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine
SMILESCC(CC(F)(F)F)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H13F6NO/c1-8(6-11(13,14)15)19-7-9-3-2-4-10(5-9)20-12(16,17)18/h2-5,8,19H,6-7H2,1H3
InChIKeyLDJYBWFGJKTMIB-UHFFFAOYSA-N
MW301.23 g/mol
LogP4.02
Rot. Bonds5

About 4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine

4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine (PubChem CID 104854651) has the molecular formula C12H13F6NO and a molecular weight of 301.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine
PubChem CID104854651
Molecular FormulaC12H13F6NO
Molecular Weight301.23 g/mol
Exact Mass301.09
IUPAC Name4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine
SMILESCC(CC(F)(F)F)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H13F6NO/c1-8(6-11(13,14)15)19-7-9-3-2-4-10(5-9)20-12(16,17)18/h2-5,8,19H,6-7H2,1H3
InChIKeyLDJYBWFGJKTMIB-UHFFFAOYSA-N
XLogP4.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine
CID 107104430
4,4,4-trifluoro-N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine
CID 103777686
(1R)-1-pyridin-4-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 107104527
(1R)-1-thiophen-2-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 102675126
1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 83306649
(2R)-1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 86814419
N-propan-2-yl-2-[[3-(trifluoromethoxy)phenyl]methylamino]acetamide
CID 103643810
[[3-(trifluoromethoxy)phenyl]methylamino]methanethiol
CID 59517995
2,5-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-1-amine
CID 107104507
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-2-ol
CID 107267934
N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 83335491

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine (CID 104854651) is 4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine is CC(CC(F)(F)F)NCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine?
The InChIKey is LDJYBWFGJKTMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NO/c1-8(6-11(13,14)15)19-7-9-3-2-4-10(5-9)20-12(16,17)18/h2-5,8,19H,6-7H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine?
4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine has a molecular weight of 301.23 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine is sourced from PubChem (CID 104854651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).