1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine

C15H22F3NO — CID 63320382

IUPAC1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCCCCCOc1ccc(CC(C)N)cc1C(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-3-4-5-8-20-14-7-6-12(9-11(2)19)10-13(14)15(16,17)18/h6-7,10-11H,3-5,8-9,19H2,1-2H3
InChIKeyOVVPVZQVHZUHBX-UHFFFAOYSA-N
MW289.34 g/mol
LogP4.16
Rot. Bonds7

About 1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine

1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine (PubChem CID 63320382) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine
PubChem CID63320382
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCCCCCOc1ccc(CC(C)N)cc1C(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-3-4-5-8-20-14-7-6-12(9-11(2)19)10-13(14)15(16,17)18/h6-7,10-11H,3-5,8-9,19H2,1-2H3
InChIKeyOVVPVZQVHZUHBX-UHFFFAOYSA-N
XLogP4.16
TPSA35.25 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 ≤ 54.16
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

(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine
CID 154553827
1-(3-fluoro-4-hexoxyphenyl)propan-2-amine
CID 107693191
1-(3-fluoro-4-nonoxyphenyl)propan-2-amine
CID 107693028
1-(3-ethoxy-4-pentoxyphenyl)propan-2-amine
CID 54929069
1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 55205483
1-[4-(methoxymethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 65364910
1-(4-methoxy-3-pentoxyphenyl)propan-2-amine
CID 54929182
1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320553
4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
CID 55224005
1-(3-ethoxy-4-hexoxyphenyl)propan-2-amine
CID 60906663
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 81114854

Frequently Asked Questions

What is the IUPAC name of 1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine?
The IUPAC name of 1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine (CID 63320382) is 1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine?
The canonical SMILES for 1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine is CCCCCOc1ccc(CC(C)N)cc1C(F)(F)F.
What is the InChIKey of 1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine?
The InChIKey is OVVPVZQVHZUHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-3-4-5-8-20-14-7-6-12(9-11(2)19)10-13(14)15(16,17)18/h6-7,10-11H,3-5,8-9,19H2,1-2H3.
What are the key properties of 1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine?
1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine has a molecular weight of 289.34 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine is sourced from PubChem (CID 63320382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).