4-(3-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine

C15H22F3NO — CID 63827485

IUPAC4-(3-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
SMILESCc1cccc(CCC(C)NCCOCC(F)(F)F)c1
InChIInChI=1S/C15H22F3NO/c1-12-4-3-5-14(10-12)7-6-13(2)19-8-9-20-11-15(16,17)18/h3-5,10,13,19H,6-9,11H2,1-2H3
InChIKeyUJAICNVDEUZVDT-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.48
Rot. Bonds8

About 4-(3-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine

4-(3-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine (PubChem CID 63827485) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-(3-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine.

Molecular Properties

Compound Name4-(3-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
PubChem CID63827485
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name4-(3-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
SMILESCc1cccc(CCC(C)NCCOCC(F)(F)F)c1
InChIInChI=1S/C15H22F3NO/c1-12-4-3-5-14(10-12)7-6-13(2)19-8-9-20-11-15(16,17)18/h3-5,10,13,19H,6-9,11H2,1-2H3
InChIKeyUJAICNVDEUZVDT-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
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

4-(3-methylphenyl)-N-(2-prop-2-enoxyethyl)butan-2-amine
CID 113364661
4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
4-(3-methylphenyl)-N-(3-phenylpropyl)butan-2-amine
CID 63420680
N-(2-cyclopentylethyl)-4-(3-methylphenyl)butan-2-amine
CID 63450215
4-(3-methylphenyl)-N-(2-methylprop-2-enyl)butan-2-amine
CID 114615744
3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid
CID 61171891
N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329
N-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62516451
2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide
CID 61169942
4-(3-methylphenyl)-N-(2-pyrazol-1-ylethyl)butan-2-amine
CID 61459848
4-(3-methylphenyl)-N-[(4-methylphenyl)methyl]butan-2-amine
CID 63420838
1-methoxy-N-[2-(3-methylphenyl)ethyl]propan-2-amine
CID 62536445

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine?
The IUPAC name of 4-(3-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine (CID 63827485) is 4-(3-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine.
What is the SMILES notation for 4-(3-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine?
The canonical SMILES for 4-(3-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine is Cc1cccc(CCC(C)NCCOCC(F)(F)F)c1.
What is the InChIKey of 4-(3-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine?
The InChIKey is UJAICNVDEUZVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-12-4-3-5-14(10-12)7-6-13(2)19-8-9-20-11-15(16,17)18/h3-5,10,13,19H,6-9,11H2,1-2H3.
What are the key properties of 4-(3-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine?
4-(3-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine has a molecular weight of 289.34 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine is sourced from PubChem (CID 63827485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).