methyl 2-[4-[amino-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]triazol-1-yl]-2-methylpropanoate

C16H19F3N4O3 — CID 88851343

IUPACmethyl 2-[4-[amino-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]triazol-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)n1cc(C(N)c2ccc(OCC(F)(F)F)cc2)nn1
InChIInChI=1S/C16H19F3N4O3/c1-15(2,14(24)25-3)23-8-12(21-22-23)13(20)10-4-6-11(7-5-10)26-9-16(17,18)19/h4-8,13H,9,20H2,1-3H3
InChIKeyWHYNAHRVXHTLPH-UHFFFAOYSA-N
MW372.35 g/mol
LogP2.18
Rot. Bonds6

About methyl 2-[4-[amino-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]triazol-1-yl]-2-methylpropanoate

methyl 2-[4-[amino-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]triazol-1-yl]-2-methylpropanoate (PubChem CID 88851343) has the molecular formula C16H19F3N4O3 and a molecular weight of 372.35 g/mol. Its IUPAC name is methyl 2-[4-[amino-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]triazol-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[amino-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]triazol-1-yl]-2-methylpropanoate
PubChem CID88851343
Molecular FormulaC16H19F3N4O3
Molecular Weight372.35 g/mol
Exact Mass372.14
IUPAC Namemethyl 2-[4-[amino-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]triazol-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)n1cc(C(N)c2ccc(OCC(F)(F)F)cc2)nn1
InChIInChI=1S/C16H19F3N4O3/c1-15(2,14(24)25-3)23-8-12(21-22-23)13(20)10-4-6-11(7-5-10)26-9-16(17,18)19/h4-8,13H,9,20H2,1-3H3
InChIKeyWHYNAHRVXHTLPH-UHFFFAOYSA-N
XLogP2.18
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-2-(4-methylphenyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide
CID 120667813
3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid
CID 21068680
[4-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]triazol-1-yl]methyl-trimethylsilane
CID 158031724
N-(2-methylpyrimidin-4-yl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 67743465
pyridin-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 70392473
3-amino-N-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 60837802
dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
CID 66921686
(2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanamide
CID 119701662
2-amino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119277641
1-amino-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119748696
1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propan-1-amine
CID 112584686
2-propan-2-yl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 136515447

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[amino-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]triazol-1-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[amino-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]triazol-1-yl]-2-methylpropanoate (CID 88851343) is methyl 2-[4-[amino-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]triazol-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[amino-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]triazol-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[amino-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]triazol-1-yl]-2-methylpropanoate is COC(=O)C(C)(C)n1cc(C(N)c2ccc(OCC(F)(F)F)cc2)nn1.
What is the InChIKey of methyl 2-[4-[amino-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]triazol-1-yl]-2-methylpropanoate?
The InChIKey is WHYNAHRVXHTLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3/c1-15(2,14(24)25-3)23-8-12(21-22-23)13(20)10-4-6-11(7-5-10)26-9-16(17,18)19/h4-8,13H,9,20H2,1-3H3.
What are the key properties of methyl 2-[4-[amino-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]triazol-1-yl]-2-methylpropanoate?
methyl 2-[4-[amino-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]triazol-1-yl]-2-methylpropanoate has a molecular weight of 372.35 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[amino-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]triazol-1-yl]-2-methylpropanoate is sourced from PubChem (CID 88851343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).