methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;N,N,2-trideuterio-2-(deuterioamino)-2-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]acetamide

C19H19F6N3O5 — CID 87637820

IUPACmethyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;N,N,2-trideuterio-2-(deuterioamino)-2-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]acetamide
SMILESCOC(=O)C(N)c1ccc(OC(F)(F)F)cc1.[2H]NC([2H])(C(=O)N([2H])[2H])c1c([2H])c([2H])c(OC(F)(F)F)c([2H])c1[2H]
InChIInChI=1S/C10H10F3NO3.C9H9F3N2O2/c1-16-9(15)8(14)6-2-4-7(5-3-6)17-10(11,12)13;10-9(11,12)16-6-3-1-5(2-4-6)7(13)8(14)15/h2-5,8H,14H2,1H3;1-4,7H,13H2,(H2,14,15)/i;1D,2D,3D,4D,7D/hD3
InChIKeyNXMMHMPVKCHJNC-ZQNOPNTKSA-N
MW491.41 g/mol
LogP2.83
Rot. Bonds7

About methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;N,N,2-trideuterio-2-(deuterioamino)-2-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]acetamide

methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;N,N,2-trideuterio-2-(deuterioamino)-2-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 87637820) has the molecular formula C19H19F6N3O5 and a molecular weight of 491.41 g/mol. Its IUPAC name is methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;N,N,2-trideuterio-2-(deuterioamino)-2-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Namemethyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;N,N,2-trideuterio-2-(deuterioamino)-2-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]acetamide
PubChem CID87637820
Molecular FormulaC19H19F6N3O5
Molecular Weight491.41 g/mol
Exact Mass491.17
IUPAC Namemethyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;N,N,2-trideuterio-2-(deuterioamino)-2-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]acetamide
SMILESCOC(=O)C(N)c1ccc(OC(F)(F)F)cc1.[2H]NC([2H])(C(=O)N([2H])[2H])c1c([2H])c([2H])c(OC(F)(F)F)c([2H])c1[2H]
InChIInChI=1S/C10H10F3NO3.C9H9F3N2O2/c1-16-9(15)8(14)6-2-4-7(5-3-6)17-10(11,12)13;10-9(11,12)16-6-3-1-5(2-4-6)7(13)8(14)15/h2-5,8H,14H2,1H3;1-4,7H,13H2,(H2,14,15)/i;1D,2D,3D,4D,7D/hD3
InChIKeyNXMMHMPVKCHJNC-ZQNOPNTKSA-N
XLogP2.83
TPSA139.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;N,N,2-trideuterio-2-(deuterioamino)-2-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]acetamide with MolForge

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Related Compounds

methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 68701714
methyl (2R)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate
CID 171228282
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
methyl (2R,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 11608837
2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 105005386
methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
methyl (2R)-2-amino-2-[4-(difluoromethoxy)phenyl]acetate
CID 93311120
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 42957249
methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171210160
methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 171211560
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171208232

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;N,N,2-trideuterio-2-(deuterioamino)-2-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;N,N,2-trideuterio-2-(deuterioamino)-2-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]acetamide (CID 87637820) is methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;N,N,2-trideuterio-2-(deuterioamino)-2-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;N,N,2-trideuterio-2-(deuterioamino)-2-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;N,N,2-trideuterio-2-(deuterioamino)-2-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]acetamide is COC(=O)C(N)c1ccc(OC(F)(F)F)cc1.[2H]NC([2H])(C(=O)N([2H])[2H])c1c([2H])c([2H])c(OC(F)(F)F)c([2H])c1[2H].
What is the InChIKey of methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;N,N,2-trideuterio-2-(deuterioamino)-2-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is NXMMHMPVKCHJNC-ZQNOPNTKSA-N. The full InChI is InChI=1S/C10H10F3NO3.C9H9F3N2O2/c1-16-9(15)8(14)6-2-4-7(5-3-6)17-10(11,12)13;10-9(11,12)16-6-3-1-5(2-4-6)7(13)8(14)15/h2-5,8H,14H2,1H3;1-4,7H,13H2,(H2,14,15)/i;1D,2D,3D,4D,7D/hD3.
What are the key properties of methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;N,N,2-trideuterio-2-(deuterioamino)-2-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]acetamide?
methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;N,N,2-trideuterio-2-(deuterioamino)-2-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 491.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;N,N,2-trideuterio-2-(deuterioamino)-2-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 87637820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).