1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

C12H15F4NO2 — CID 103148107

IUPAC1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCOc1cccc(C(N)CCOCC(F)(F)F)c1F
InChIInChI=1S/C12H15F4NO2/c1-18-10-4-2-3-8(11(10)13)9(17)5-6-19-7-12(14,15)16/h2-4,9H,5-7,17H2,1H3
InChIKeyYEELWUHHSLVBGW-UHFFFAOYSA-N
MW281.25 g/mol
LogP2.80
Rot. Bonds6

About 1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103148107) has the molecular formula C12H15F4NO2 and a molecular weight of 281.25 g/mol. Its IUPAC name is 1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103148107
Molecular FormulaC12H15F4NO2
Molecular Weight281.25 g/mol
Exact Mass281.10
IUPAC Name1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCOc1cccc(C(N)CCOCC(F)(F)F)c1F
InChIInChI=1S/C12H15F4NO2/c1-18-10-4-2-3-8(11(10)13)9(17)5-6-19-7-12(14,15)16/h2-4,9H,5-7,17H2,1H3
InChIKeyYEELWUHHSLVBGW-UHFFFAOYSA-N
XLogP2.80
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 52.80
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-fluoro-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 167713058
1-(2,3-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 107513932
(1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine
CID 171225266
1-(2-fluoro-3-methoxyphenyl)nonan-1-amine
CID 105025092
(1R)-1-(2-fluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride
CID 171205721
(1R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171200452
(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171219989
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene
CID 103210669
N-[1-(2-fluoro-3-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103216049
1-(2-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)ethanamine
CID 82807908
1-(2,6-dimethoxyphenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148227
(2-fluoro-3-methoxyphenyl)-(2-methoxyphenyl)methanamine
CID 82808424

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103148107) is 1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is COc1cccc(C(N)CCOCC(F)(F)F)c1F.
What is the InChIKey of 1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is YEELWUHHSLVBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO2/c1-18-10-4-2-3-8(11(10)13)9(17)5-6-19-7-12(14,15)16/h2-4,9H,5-7,17H2,1H3.
What are the key properties of 1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 281.25 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103148107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).