methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate

C16H14F3NO2 — CID 171211560

IUPACmethyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCOC(=O)[C@@H](N)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H14F3NO2/c1-22-15(21)14(20)12-4-2-10(3-5-12)11-6-8-13(9-7-11)16(17,18)19/h2-9,14H,20H2,1H3/t14-/m0/s1
InChIKeyMDENBFFHTQHAMU-AWEZNQCLSA-N
MW309.29 g/mol
LogP3.55
Rot. Bonds3

About methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate

methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate (PubChem CID 171211560) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate
PubChem CID171211560
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Namemethyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCOC(=O)[C@@H](N)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H14F3NO2/c1-22-15(21)14(20)12-4-2-10(3-5-12)11-6-8-13(9-7-11)16(17,18)19/h2-9,14H,20H2,1H3/t14-/m0/s1
InChIKeyMDENBFFHTQHAMU-AWEZNQCLSA-N
XLogP3.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate
CID 90894430
(2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetamide
CID 86315213
methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 68701714
methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171226749
(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate
CID 160817658
methyl (2R)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate
CID 171228282
methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate
CID 66098530
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl (2R)-2-amino-2-[4-(difluoromethoxy)phenyl]acetate
CID 93311120
1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-1-amine
CID 61032956
(1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine
CID 171231162
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-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate?
The IUPAC name of methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate (CID 171211560) is methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate?
The canonical SMILES for methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate is COC(=O)[C@@H](N)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate?
The InChIKey is MDENBFFHTQHAMU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-22-15(21)14(20)12-4-2-10(3-5-12)11-6-8-13(9-7-11)16(17,18)19/h2-9,14H,20H2,1H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate?
methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate has a molecular weight of 309.29 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate is sourced from PubChem (CID 171211560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).