(2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluorohexan-3-one

C12H13F4NO2 — CID 153210712

IUPAC(2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluorohexan-3-one
SMILESC[C@@H](Oc1cc(F)ccc1N)C(=O)CCC(F)(F)F
InChIInChI=1S/C12H13F4NO2/c1-7(10(18)4-5-12(14,15)16)19-11-6-8(13)2-3-9(11)17/h2-3,6-7H,4-5,17H2,1H3/t7-/m1/s1
InChIKeyWLSVDFCKZKSJSI-SSDOTTSWSA-N
MW279.23 g/mol
LogP3.09
Rot. Bonds5

About (2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluorohexan-3-one

(2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluorohexan-3-one (PubChem CID 153210712) has the molecular formula C12H13F4NO2 and a molecular weight of 279.23 g/mol. Its IUPAC name is (2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluorohexan-3-one.

Molecular Properties

Compound Name(2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluorohexan-3-one
PubChem CID153210712
Molecular FormulaC12H13F4NO2
Molecular Weight279.23 g/mol
Exact Mass279.09
IUPAC Name(2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluorohexan-3-one
SMILESC[C@@H](Oc1cc(F)ccc1N)C(=O)CCC(F)(F)F
InChIInChI=1S/C12H13F4NO2/c1-7(10(18)4-5-12(14,15)16)19-11-6-8(13)2-3-9(11)17/h2-3,6-7H,4-5,17H2,1H3/t7-/m1/s1
InChIKeyWLSVDFCKZKSJSI-SSDOTTSWSA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluoro-5-(trifluoromethyl)hexan-3-one
CID 162053244
2-(2-amino-5-fluorophenoxy)-N-(2-methylpropyl)propanamide
CID 43116075
(2R)-2-[(3-amino-2-pyridinyl)oxy]-6,6,6-trifluorohexan-3-one
CID 148586069
2-(2-amino-5-fluorophenoxy)butanoic acid
CID 64669488
2-(2-amino-5-fluorophenoxy)propane-1,3-diol
CID 117095564
2-(1,3-difluoropropan-2-yloxy)-4-fluoroaniline
CID 58413286
(3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 129322807
2-[(1S)-1-ethoxy-2,2,2-trifluoroethoxy]-4-fluoroaniline
CID 125499554
(2-amino-5-fluorophenyl) 2-hydroxyacetate
CID 117095582
2-(2,5-difluorophenoxy)propanamide
CID 63269491
4-amino-3-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 66276054
methyl (2S)-2-(5-fluoro-2-methylphenoxy)propanoate
CID 103338283

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluorohexan-3-one?
The IUPAC name of (2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluorohexan-3-one (CID 153210712) is (2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluorohexan-3-one.
What is the SMILES notation for (2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluorohexan-3-one?
The canonical SMILES for (2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluorohexan-3-one is C[C@@H](Oc1cc(F)ccc1N)C(=O)CCC(F)(F)F.
What is the InChIKey of (2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluorohexan-3-one?
The InChIKey is WLSVDFCKZKSJSI-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13F4NO2/c1-7(10(18)4-5-12(14,15)16)19-11-6-8(13)2-3-9(11)17/h2-3,6-7H,4-5,17H2,1H3/t7-/m1/s1.
What are the key properties of (2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluorohexan-3-one?
(2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluorohexan-3-one has a molecular weight of 279.23 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluorohexan-3-one is sourced from PubChem (CID 153210712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).