2-methyl-N-propyl-2-[4-(trifluoromethyl)phenoxy]butan-1-amine

C15H22F3NO — CID 62354231

IUPAC2-methyl-N-propyl-2-[4-(trifluoromethyl)phenoxy]butan-1-amine
SMILESCCCNCC(C)(CC)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H22F3NO/c1-4-10-19-11-14(3,5-2)20-13-8-6-12(7-9-13)15(16,17)18/h6-9,19H,4-5,10-11H2,1-3H3
InChIKeyHWRHSHSAEHUDLS-UHFFFAOYSA-N
MW289.34 g/mol
LogP4.25
Rot. Bonds7

About 2-methyl-N-propyl-2-[4-(trifluoromethyl)phenoxy]butan-1-amine

2-methyl-N-propyl-2-[4-(trifluoromethyl)phenoxy]butan-1-amine (PubChem CID 62354231) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-methyl-N-propyl-2-[4-(trifluoromethyl)phenoxy]butan-1-amine.

Molecular Properties

Compound Name2-methyl-N-propyl-2-[4-(trifluoromethyl)phenoxy]butan-1-amine
PubChem CID62354231
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name2-methyl-N-propyl-2-[4-(trifluoromethyl)phenoxy]butan-1-amine
SMILESCCCNCC(C)(CC)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H22F3NO/c1-4-10-19-11-14(3,5-2)20-13-8-6-12(7-9-13)15(16,17)18/h6-9,19H,4-5,10-11H2,1-3H3
InChIKeyHWRHSHSAEHUDLS-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-propyl-2-[4-(trifluoromethyl)phenoxy]butan-1-amine?
The IUPAC name of 2-methyl-N-propyl-2-[4-(trifluoromethyl)phenoxy]butan-1-amine (CID 62354231) is 2-methyl-N-propyl-2-[4-(trifluoromethyl)phenoxy]butan-1-amine.
What is the SMILES notation for 2-methyl-N-propyl-2-[4-(trifluoromethyl)phenoxy]butan-1-amine?
The canonical SMILES for 2-methyl-N-propyl-2-[4-(trifluoromethyl)phenoxy]butan-1-amine is CCCNCC(C)(CC)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-N-propyl-2-[4-(trifluoromethyl)phenoxy]butan-1-amine?
The InChIKey is HWRHSHSAEHUDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-4-10-19-11-14(3,5-2)20-13-8-6-12(7-9-13)15(16,17)18/h6-9,19H,4-5,10-11H2,1-3H3.
What are the key properties of 2-methyl-N-propyl-2-[4-(trifluoromethyl)phenoxy]butan-1-amine?
2-methyl-N-propyl-2-[4-(trifluoromethyl)phenoxy]butan-1-amine has a molecular weight of 289.34 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-propyl-2-[4-(trifluoromethyl)phenoxy]butan-1-amine is sourced from PubChem (CID 62354231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).