1-(4-ethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine

C15H22F3NO — CID 82788200

IUPAC1-(4-ethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESCCc1ccc(C(COCCCC(F)(F)F)NC)cc1
InChIInChI=1S/C15H22F3NO/c1-3-12-5-7-13(8-6-12)14(19-2)11-20-10-4-9-15(16,17)18/h5-8,14,19H,3-4,9-11H2,1-2H3
InChIKeyLSQMBSVLEZMTPV-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.87
Rot. Bonds8

About 1-(4-ethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine

1-(4-ethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine (PubChem CID 82788200) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
PubChem CID82788200
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name1-(4-ethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESCCc1ccc(C(COCCCC(F)(F)F)NC)cc1
InChIInChI=1S/C15H22F3NO/c1-3-12-5-7-13(8-6-12)14(19-2)11-20-10-4-9-15(16,17)18/h5-8,14,19H,3-4,9-11H2,1-2H3
InChIKeyLSQMBSVLEZMTPV-UHFFFAOYSA-N
XLogP3.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.87
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

2-(3,3-dimethylbutoxy)-1-(4-ethylphenyl)-N-methylethanamine
CID 66234501
1-(3,5-dimethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82789068
N-methyl-1-(3-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82788388
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82960807
1-(4-tert-butylphenyl)-2-hexoxy-N-methylethanamine
CID 63475997
1-(4-ethylphenyl)-2-(4,4,4-trifluorobutoxy)propan-1-ol
CID 82789164
1-(4-ethylphenyl)-5,5,5-trifluoropentan-1-ol
CID 115515423
2-cyclobutyloxy-1-(4-ethylphenyl)-N-methylethanamine
CID 62139676
1-(4-ethylphenyl)-5,5,5-trifluoropentan-1-amine
CID 113326937
1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene
CID 18335308
N-[2-(2-cyclopropylethoxy)-1-(4-ethylphenyl)ethyl]propan-1-amine
CID 106200712
2-(2-cyclobutylethoxy)-N-ethyl-1-(4-ethylphenyl)ethanamine
CID 106200984

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine?
The IUPAC name of 1-(4-ethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine (CID 82788200) is 1-(4-ethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine.
What is the SMILES notation for 1-(4-ethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine?
The canonical SMILES for 1-(4-ethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine is CCc1ccc(C(COCCCC(F)(F)F)NC)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine?
The InChIKey is LSQMBSVLEZMTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-3-12-5-7-13(8-6-12)14(19-2)11-20-10-4-9-15(16,17)18/h5-8,14,19H,3-4,9-11H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine?
1-(4-ethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine has a molecular weight of 289.34 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine is sourced from PubChem (CID 82788200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).