N-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine

C15H22F3NO — CID 115513259

IUPACN-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine
SMILESCCNC(C)c1ccc(C)cc1OCCCC(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-4-19-12(3)13-7-6-11(2)10-14(13)20-9-5-8-15(16,17)18/h6-7,10,12,19H,4-5,8-9H2,1-3H3
InChIKeyYGBIIAQSUPDQTA-UHFFFAOYSA-N
MW289.34 g/mol
LogP4.39
Rot. Bonds7

About N-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine

N-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine (PubChem CID 115513259) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is N-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine
PubChem CID115513259
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC NameN-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine
SMILESCCNC(C)c1ccc(C)cc1OCCCC(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-4-19-12(3)13-7-6-11(2)10-14(13)20-9-5-8-15(16,17)18/h6-7,10,12,19H,4-5,8-9H2,1-3H3
InChIKeyYGBIIAQSUPDQTA-UHFFFAOYSA-N
XLogP4.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]ethanamine
CID 63641162
N-[1-[4-methyl-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine
CID 64554154
1-[2-(3-ethoxypropoxy)-4-methylphenyl]-N-ethylethanamine
CID 65176576
1-[2-(2-ethoxyethoxy)-4-methylphenyl]-N-ethylethanamine
CID 63640644
1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol
CID 113326521
1-[2-(2-butoxyethoxy)-4-methylphenyl]-N-ethylethanamine
CID 63640993
N-ethyl-1-[2-[2-(3-methoxypropoxy)ethoxy]-4-methylphenyl]ethanamine
CID 103177842
N-ethyl-1-[4-methyl-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanamine
CID 63640489
N-ethyl-1-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 82787624
N-ethyl-1-(4-methyl-2-prop-2-enoxyphenyl)ethanamine
CID 63640648
1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine
CID 82790108
N-ethyl-1-[4-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanamine
CID 106722324

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine (CID 115513259) is N-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine is CCNC(C)c1ccc(C)cc1OCCCC(F)(F)F.
What is the InChIKey of N-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
The InChIKey is YGBIIAQSUPDQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-4-19-12(3)13-7-6-11(2)10-14(13)20-9-5-8-15(16,17)18/h6-7,10,12,19H,4-5,8-9H2,1-3H3.
What are the key properties of N-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
N-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine has a molecular weight of 289.34 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine is sourced from PubChem (CID 115513259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).