[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate

C20H22F3NO3 — CID 150996370

IUPAC[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CNOC(C)=O
InChIInChI=1S/C20H22F3NO3/c1-12(2)14-5-8-19(26-4)18(10-14)17-7-6-16(20(21,22)23)9-15(17)11-24-27-13(3)25/h5-10,12,24H,11H2,1-4H3
InChIKeyLTEIZKMKCJVVDN-UHFFFAOYSA-N
MW381.39 g/mol
LogP5.07
Rot. Bonds6

About [[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate

[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate (PubChem CID 150996370) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is [[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate.

Molecular Properties

Compound Name[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate
PubChem CID150996370
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Name[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CNOC(C)=O
InChIInChI=1S/C20H22F3NO3/c1-12(2)14-5-8-19(26-4)18(10-14)17-7-6-16(20(21,22)23)9-15(17)11-24-27-13(3)25/h5-10,12,24H,11H2,1-4H3
InChIKeyLTEIZKMKCJVVDN-UHFFFAOYSA-N
XLogP5.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-methylcarbamic acid
CID 68873856
1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 87791926
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 11678756
methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 11635228
methyl N-[[3-iodo-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 86615395
methyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11699642
3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid
CID 87355290
methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11520094
methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 67950918
2-amino-2-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethanol
CID 69337909
[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide
CID 86626887
methyl N-[[3-amino-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 122468862

Frequently Asked Questions

What is the IUPAC name of [[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate?
The IUPAC name of [[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate (CID 150996370) is [[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate.
What is the SMILES notation for [[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate?
The canonical SMILES for [[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CNOC(C)=O.
What is the InChIKey of [[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate?
The InChIKey is LTEIZKMKCJVVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-12(2)14-5-8-19(26-4)18(10-14)17-7-6-16(20(21,22)23)9-15(17)11-24-27-13(3)25/h5-10,12,24H,11H2,1-4H3.
What are the key properties of [[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate?
[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate has a molecular weight of 381.39 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate is sourced from PubChem (CID 150996370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).