N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methoxy-2-methylpropan-2-amine

C13H17F4NO — CID 115748379

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methoxy-2-methylpropan-2-amine
SMILESCOCC(C)(C)NCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NO/c1-12(2,8-19-3)18-7-9-4-10(13(15,16)17)6-11(14)5-9/h4-6,18H,7-8H2,1-3H3
InChIKeyLLYNRLMQMSSHIH-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.36
Rot. Bonds5

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methoxy-2-methylpropan-2-amine

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methoxy-2-methylpropan-2-amine (PubChem CID 115748379) has the molecular formula C13H17F4NO and a molecular weight of 279.28 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methoxy-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methoxy-2-methylpropan-2-amine
PubChem CID115748379
Molecular FormulaC13H17F4NO
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methoxy-2-methylpropan-2-amine
SMILESCOCC(C)(C)NCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NO/c1-12(2,8-19-3)18-7-9-4-10(13(15,16)17)6-11(14)5-9/h4-6,18H,7-8H2,1-3H3
InChIKeyLLYNRLMQMSSHIH-UHFFFAOYSA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl(2-methoxyethyl)amine
CID 2396989
Benzenemethanamine, N-pentyl-3-(trifluoromethyl)-
CID 485419
N-(2-Methoxyethyl)-1-phenylcyclohexanamine
CID 46839344
2-((1-Methyl-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethanol
CID 35748
Benzenemethanamine, N-butyl-3-(trifluoromethyl)-
CID 485418
N-(1-Phenylcyclohexyl)-2-ethoxyethanamine
CID 46839345
(2-Methoxy-1-methyl-ethyl)-(3-methyl-benzyl)-amine hydrobromide
CID 9549622
(2,4-Dimethylbenzyl)(2-methoxy-1-methylethyl)amine
CID 2850780
N-(2,6-difluorobenzyl)-1-methoxypropan-2-amine
CID 2851055
Phenethylamine, N-(2-ethoxyethyl)-alpha-methyl-m-trifluoromethyl-
CID 3057530
N-(2-fluorobenzyl)-2-methoxyethanamine
CID 3931060
{[3-Fluoro-5-(trifluoromethyl)phenyl]methyl}(methyl)amine
CID 23147711

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methoxy-2-methylpropan-2-amine?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methoxy-2-methylpropan-2-amine (CID 115748379) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methoxy-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methoxy-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methoxy-2-methylpropan-2-amine is COCC(C)(C)NCc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methoxy-2-methylpropan-2-amine?
The InChIKey is LLYNRLMQMSSHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO/c1-12(2,8-19-3)18-7-9-4-10(13(15,16)17)6-11(14)5-9/h4-6,18H,7-8H2,1-3H3.
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methoxy-2-methylpropan-2-amine?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methoxy-2-methylpropan-2-amine has a molecular weight of 279.28 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methoxy-2-methylpropan-2-amine is sourced from PubChem (CID 115748379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).