methyl (2S)-2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanoate

C18H19F3N2O2 — CID 69234632

IUPACmethyl (2S)-2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1N
InChIInChI=1S/C18H19F3N2O2/c1-11(17(24)25-2)23-10-14-9-13(5-8-16(14)22)12-3-6-15(7-4-12)18(19,20)21/h3-9,11,23H,10,22H2,1-2H3/t11-/m0/s1
InChIKeyQZJQDWWKGHNDFJ-NSHDSACASA-N
MW352.36 g/mol
LogP3.61
Rot. Bonds5

About methyl (2S)-2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanoate

methyl (2S)-2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanoate (PubChem CID 69234632) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is methyl (2S)-2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanoate
PubChem CID69234632
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Namemethyl (2S)-2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1N
InChIInChI=1S/C18H19F3N2O2/c1-11(17(24)25-2)23-10-14-9-13(5-8-16(14)22)12-3-6-15(7-4-12)18(19,20)21/h3-9,11,23H,10,22H2,1-2H3/t11-/m0/s1
InChIKeyQZJQDWWKGHNDFJ-NSHDSACASA-N
XLogP3.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-[4-(trifluoromethyl)phenyl]aniline
CID 81288373
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144
[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methanol;zinc
CID 158536023
methanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide
CID 154730643
methyl 2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60700981
methyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate
CID 115350555
methyl (2S)-2-[[5-(4-fluorophenyl)furan-2-yl]methylamino]propanoate
CID 43723505
2-methyl-4-[4-(trifluoromethyl)phenyl]aniline
CID 23005194
methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 171211560
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
methyl (2S)-2-[(2-hydroxyphenyl)methylamino]propanoate
CID 43723616
methyl 2-amino-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanoate
CID 170884286

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanoate (CID 69234632) is methyl (2S)-2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanoate is COC(=O)[C@H](C)NCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1N.
What is the InChIKey of methyl (2S)-2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanoate?
The InChIKey is QZJQDWWKGHNDFJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-11(17(24)25-2)23-10-14-9-13(5-8-16(14)22)12-3-6-15(7-4-12)18(19,20)21/h3-9,11,23H,10,22H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanoate?
methyl (2S)-2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanoate has a molecular weight of 352.36 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanoate is sourced from PubChem (CID 69234632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).