1-[2-(2-aminoethyl)-6-methoxyphenyl]-2,2,2-trifluoroethanone

C11H12F3NO2 — CID 140595900

IUPAC1-[2-(2-aminoethyl)-6-methoxyphenyl]-2,2,2-trifluoroethanone
SMILESCOc1cccc(CCN)c1C(=O)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-17-8-4-2-3-7(5-6-15)9(8)10(16)11(12,13)14/h2-4H,5-6,15H2,1H3
InChIKeyBWXHUXSCXOBSKJ-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.94
Rot. Bonds4

About 1-[2-(2-aminoethyl)-6-methoxyphenyl]-2,2,2-trifluoroethanone

1-[2-(2-aminoethyl)-6-methoxyphenyl]-2,2,2-trifluoroethanone (PubChem CID 140595900) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)-6-methoxyphenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)-6-methoxyphenyl]-2,2,2-trifluoroethanone
PubChem CID140595900
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name1-[2-(2-aminoethyl)-6-methoxyphenyl]-2,2,2-trifluoroethanone
SMILESCOc1cccc(CCN)c1C(=O)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-17-8-4-2-3-7(5-6-15)9(8)10(16)11(12,13)14/h2-4H,5-6,15H2,1H3
InChIKeyBWXHUXSCXOBSKJ-UHFFFAOYSA-N
XLogP1.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 12626553
2-(2-bromo-3-methoxyphenyl)ethanamine
CID 83711367
2-(3-methoxy-2-methylsulfonylphenyl)ethanamine
CID 117330971
2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one
CID 116811573
1-[2-(2-aminoethyl)-6-chlorophenyl]ethanone
CID 57156270
1-[2-methoxy-6-(2-phenylethyl)phenyl]ethanone
CID 102035798
2-(4-fluoro-2-methoxyphenyl)ethanamine
CID 55254856
3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one
CID 117359478
2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]acetic acid
CID 84693330
1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanone
CID 61080267
1-[4-(2-aminoethyl)phenyl]-2-(2-methoxyphenyl)ethanone
CID 116577781
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)-6-methoxyphenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-(2-aminoethyl)-6-methoxyphenyl]-2,2,2-trifluoroethanone (CID 140595900) is 1-[2-(2-aminoethyl)-6-methoxyphenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-(2-aminoethyl)-6-methoxyphenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-(2-aminoethyl)-6-methoxyphenyl]-2,2,2-trifluoroethanone is COc1cccc(CCN)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-[2-(2-aminoethyl)-6-methoxyphenyl]-2,2,2-trifluoroethanone?
The InChIKey is BWXHUXSCXOBSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-17-8-4-2-3-7(5-6-15)9(8)10(16)11(12,13)14/h2-4H,5-6,15H2,1H3.
What are the key properties of 1-[2-(2-aminoethyl)-6-methoxyphenyl]-2,2,2-trifluoroethanone?
1-[2-(2-aminoethyl)-6-methoxyphenyl]-2,2,2-trifluoroethanone has a molecular weight of 247.22 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)-6-methoxyphenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 140595900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).