[2-[2-hydroxy-3-[N-methyl-4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate

C20H22F3NO4 — CID 118595348

IUPAC[2-[2-hydroxy-3-[N-methyl-4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1OCC(O)CN(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H22F3NO4/c1-14(25)27-12-15-5-3-4-6-19(15)28-13-18(26)11-24(2)17-9-7-16(8-10-17)20(21,22)23/h3-10,18,26H,11-13H2,1-2H3
InChIKeyNODFPXNAPPMOQG-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.64
Rot. Bonds8

About [2-[2-hydroxy-3-[N-methyl-4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate

[2-[2-hydroxy-3-[N-methyl-4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate (PubChem CID 118595348) has the molecular formula C20H22F3NO4 and a molecular weight of 397.39 g/mol. Its IUPAC name is [2-[2-hydroxy-3-[N-methyl-4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[2-hydroxy-3-[N-methyl-4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate
PubChem CID118595348
Molecular FormulaC20H22F3NO4
Molecular Weight397.39 g/mol
Exact Mass397.15
IUPAC Name[2-[2-hydroxy-3-[N-methyl-4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1OCC(O)CN(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H22F3NO4/c1-14(25)27-12-15-5-3-4-6-19(15)28-13-18(26)11-24(2)17-9-7-16(8-10-17)20(21,22)23/h3-10,18,26H,11-13H2,1-2H3
InChIKeyNODFPXNAPPMOQG-UHFFFAOYSA-N
XLogP3.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-methoxy-3-[N-methyl-4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate
CID 118595347
[2-[2-methoxy-3-[4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate
CID 53378877
1-amino-3-[N-methyl-4-(trifluoromethyl)anilino]propan-2-ol
CID 70591029
1-[N-methyl-4-(trifluoromethyl)anilino]butan-2-ol
CID 167467620
1-(2-aminophenoxy)-3-(N-methylanilino)propan-2-ol
CID 43364477
2-[2-(4,4,4-trifluoro-2-hydroxybutoxy)phenyl]acetamide
CID 167900172
(2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide
CID 119298814
(2-acetyloxyphenyl)methyl acetate
CID 10889107
(2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol
CID 1232760
[2-(acetyloxymethyl)phenyl] 2-methylpropanoate
CID 170949242
(2S)-1-(N-methylanilino)-3-phenoxypropan-2-ol
CID 10934135
N-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 95787037

Frequently Asked Questions

What is the IUPAC name of [2-[2-hydroxy-3-[N-methyl-4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate?
The IUPAC name of [2-[2-hydroxy-3-[N-methyl-4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate (CID 118595348) is [2-[2-hydroxy-3-[N-methyl-4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate.
What is the SMILES notation for [2-[2-hydroxy-3-[N-methyl-4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate?
The canonical SMILES for [2-[2-hydroxy-3-[N-methyl-4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate is CC(=O)OCc1ccccc1OCC(O)CN(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[2-hydroxy-3-[N-methyl-4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate?
The InChIKey is NODFPXNAPPMOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO4/c1-14(25)27-12-15-5-3-4-6-19(15)28-13-18(26)11-24(2)17-9-7-16(8-10-17)20(21,22)23/h3-10,18,26H,11-13H2,1-2H3.
What are the key properties of [2-[2-hydroxy-3-[N-methyl-4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate?
[2-[2-hydroxy-3-[N-methyl-4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate has a molecular weight of 397.39 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-hydroxy-3-[N-methyl-4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate is sourced from PubChem (CID 118595348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).