1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine

C14H20F3NO — CID 102758716

IUPAC1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine
SMILESCCCOCCC(N)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C14H20F3NO/c1-3-7-19-8-6-13(18)12-5-4-11(9-10(12)2)14(15,16)17/h4-5,9,13H,3,6-8,18H2,1-2H3
InChIKeyLOFOASBKGSPQOY-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.83
Rot. Bonds6

About 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine

1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine (PubChem CID 102758716) has the molecular formula C14H20F3NO and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine.

Molecular Properties

Compound Name1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine
PubChem CID102758716
Molecular FormulaC14H20F3NO
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine
SMILESCCCOCCC(N)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C14H20F3NO/c1-3-7-19-8-6-13(18)12-5-4-11(9-10(12)2)14(15,16)17/h4-5,9,13H,3,6-8,18H2,1-2H3
InChIKeyLOFOASBKGSPQOY-UHFFFAOYSA-N
XLogP3.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.83
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

1-(2,4-dimethylphenyl)-3-propoxypropan-1-amine
CID 105145254
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine
CID 171207355
(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine
CID 96710105
[3-(2-methoxyethoxy)-1-[2-methyl-4-(trifluoromethyl)phenyl]propyl]hydrazine
CID 102930027
1-[2-methyl-4-(trifluoromethyl)phenyl]-2-propan-2-ylsulfanylethanamine
CID 102754214
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207356
(1R)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
CID 129373327
1-(2,3-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 107513932
2,2-difluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
CID 103517278
1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147960
(1-ethoxycyclopentyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanamine
CID 102755265
1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 167530945

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine?
The IUPAC name of 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine (CID 102758716) is 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine.
What is the SMILES notation for 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine?
The canonical SMILES for 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine is CCCOCCC(N)c1ccc(C(F)(F)F)cc1C.
What is the InChIKey of 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine?
The InChIKey is LOFOASBKGSPQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO/c1-3-7-19-8-6-13(18)12-5-4-11(9-10(12)2)14(15,16)17/h4-5,9,13H,3,6-8,18H2,1-2H3.
What are the key properties of 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine?
1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine has a molecular weight of 275.31 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine is sourced from PubChem (CID 102758716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).