1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine

C16H24F3NO2 — CID 165123589

IUPAC1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine
SMILESCOc1cc(CC(C)N)c(OC)cc1CCCCC(F)(F)F
InChIInChI=1S/C16H24F3NO2/c1-11(20)8-13-10-14(21-2)12(9-15(13)22-3)6-4-5-7-16(17,18)19/h9-11H,4-8,20H2,1-3H3
InChIKeyZQIHXFUWUJORSO-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.87
Rot. Bonds8

About 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine

1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine (PubChem CID 165123589) has the molecular formula C16H24F3NO2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine
PubChem CID165123589
Molecular FormulaC16H24F3NO2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Name1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine
SMILESCOc1cc(CC(C)N)c(OC)cc1CCCCC(F)(F)F
InChIInChI=1S/C16H24F3NO2/c1-11(20)8-13-10-14(21-2)12(9-15(13)22-3)6-4-5-7-16(17,18)19/h9-11H,4-8,20H2,1-3H3
InChIKeyZQIHXFUWUJORSO-UHFFFAOYSA-N
XLogP3.87
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]propan-2-amine
CID 170143488
(2S)-1-(2,5-dimethoxy-4-propylphenyl)propan-2-amine
CID 121489695
1-[2,5-dimethoxy-4-(11-propoxyundecyl)phenyl]propan-2-amine;1-(2-propoxyethoxy)propane
CID 142098543
1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]butan-2-ylcarbamic acid
CID 174165006
1-[2,5-dimethoxy-4-(2-methylsulfinylethyl)phenyl]propan-2-amine
CID 69398597
1-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
CID 115517719
(2S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide
CID 102602641
1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine
CID 176553694
1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine
CID 11461761
1-[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]propan-2-amine
CID 117355444
1-(4-hexyl-2,5-dimethoxyphenyl)butan-2-amine
CID 165123636
1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine
CID 169028870

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine?
The IUPAC name of 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine (CID 165123589) is 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine?
The canonical SMILES for 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine is COc1cc(CC(C)N)c(OC)cc1CCCCC(F)(F)F.
What is the InChIKey of 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine?
The InChIKey is ZQIHXFUWUJORSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO2/c1-11(20)8-13-10-14(21-2)12(9-15(13)22-3)6-4-5-7-16(17,18)19/h9-11H,4-8,20H2,1-3H3.
What are the key properties of 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine?
1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine has a molecular weight of 319.37 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine is sourced from PubChem (CID 165123589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).