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

C20H22F3NO4 — CID 53378877

IUPAC[2-[2-methoxy-3-[4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate
SMILESCOC(CNc1ccc(C(F)(F)F)cc1)COc1ccccc1COC(C)=O
InChIInChI=1S/C20H22F3NO4/c1-14(25)27-12-15-5-3-4-6-19(15)28-13-18(26-2)11-24-17-9-7-16(8-10-17)20(21,22)23/h3-10,18,24H,11-13H2,1-2H3
InChIKeyLZQHXOACBVGNIK-UHFFFAOYSA-N
MW397.39 g/mol
LogP4.27
Rot. Bonds9

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

[2-[2-methoxy-3-[4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate (PubChem CID 53378877) has the molecular formula C20H22F3NO4 and a molecular weight of 397.39 g/mol. Its IUPAC name is [2-[2-methoxy-3-[4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[2-methoxy-3-[4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate
PubChem CID53378877
Molecular FormulaC20H22F3NO4
Molecular Weight397.39 g/mol
Exact Mass397.15
IUPAC Name[2-[2-methoxy-3-[4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate
SMILESCOC(CNc1ccc(C(F)(F)F)cc1)COc1ccccc1COC(C)=O
InChIInChI=1S/C20H22F3NO4/c1-14(25)27-12-15-5-3-4-6-19(15)28-13-18(26-2)11-24-17-9-7-16(8-10-17)20(21,22)23/h3-10,18,24H,11-13H2,1-2H3
InChIKeyLZQHXOACBVGNIK-UHFFFAOYSA-N
XLogP4.27
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 54.27
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-hydroxy-3-[N-methyl-4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate
CID 118595348
(2-acetyloxyphenyl)methyl acetate
CID 10889107
[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl acetate
CID 15535714
2-(2-methoxyphenoxy)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 117244544
N-(2-methoxyphenyl)-3-[4-(trifluoromethyl)anilino]propanamide
CID 109039356
1-(tert-butylamino)-3-[2-(2-methoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471032
(2S)-2-amino-3,3-dimethyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide
CID 119744415
2-[(2-methoxyphenyl)methoxy]-5-(trifluoromethyl)aniline
CID 19627063
2-[(2-methoxyphenyl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23632370
1-(4-acetylpiperazin-1-yl)-2-[4-(trifluoromethyl)anilino]ethanone
CID 108996185
4-tert-butyl-N-[[2-(2-methoxyethoxy)phenyl]methyl]aniline
CID 39455772

Frequently Asked Questions

What is the IUPAC name of [2-[2-methoxy-3-[4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate?
The IUPAC name of [2-[2-methoxy-3-[4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate (CID 53378877) is [2-[2-methoxy-3-[4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate.
What is the SMILES notation for [2-[2-methoxy-3-[4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate?
The canonical SMILES for [2-[2-methoxy-3-[4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate is COC(CNc1ccc(C(F)(F)F)cc1)COc1ccccc1COC(C)=O.
What is the InChIKey of [2-[2-methoxy-3-[4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate?
The InChIKey is LZQHXOACBVGNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO4/c1-14(25)27-12-15-5-3-4-6-19(15)28-13-18(26-2)11-24-17-9-7-16(8-10-17)20(21,22)23/h3-10,18,24H,11-13H2,1-2H3.
What are the key properties of [2-[2-methoxy-3-[4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate?
[2-[2-methoxy-3-[4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate has a molecular weight of 397.39 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-methoxy-3-[4-(trifluoromethyl)anilino]propoxy]phenyl]methyl acetate is sourced from PubChem (CID 53378877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).