1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine

C15H20F3NO — CID 63320471

IUPAC1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
SMILESC=C(C)COc1ccc(CC(N)CC)cc1C(F)(F)F
InChIInChI=1S/C15H20F3NO/c1-4-12(19)7-11-5-6-14(20-9-10(2)3)13(8-11)15(16,17)18/h5-6,8,12H,2,4,7,9,19H2,1,3H3
InChIKeyXEHRELOCVDZLSD-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.94
Rot. Bonds6

About 1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine

1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine (PubChem CID 63320471) has the molecular formula C15H20F3NO and a molecular weight of 287.33 g/mol. Its IUPAC name is 1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
PubChem CID63320471
Molecular FormulaC15H20F3NO
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
SMILESC=C(C)COc1ccc(CC(N)CC)cc1C(F)(F)F
InChIInChI=1S/C15H20F3NO/c1-4-12(19)7-11-5-6-14(20-9-10(2)3)13(8-11)15(16,17)18/h5-6,8,12H,2,4,7,9,19H2,1,3H3
InChIKeyXEHRELOCVDZLSD-UHFFFAOYSA-N
XLogP3.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 114476313
methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320518
1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
CID 170890489
1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63320732
1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 81114854
2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile
CID 63320250
1-(3-tert-butyl-4-ethoxyphenyl)butan-2-amine
CID 170889673
2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 63319465
1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine
CID 54929465
methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320686
1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine
CID 170889505
methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
CID 95931969

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine?
The IUPAC name of 1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine (CID 63320471) is 1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine?
The canonical SMILES for 1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine is C=C(C)COc1ccc(CC(N)CC)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine?
The InChIKey is XEHRELOCVDZLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO/c1-4-12(19)7-11-5-6-14(20-9-10(2)3)13(8-11)15(16,17)18/h5-6,8,12H,2,4,7,9,19H2,1,3H3.
What are the key properties of 1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine?
1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine has a molecular weight of 287.33 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine is sourced from PubChem (CID 63320471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).