[(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate

C20H19F6NO2 — CID 121463731

IUPAC[(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)O[C@@H](C)C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F6NO2/c1-11(27)18(28)29-12(2)17(13-3-7-15(8-4-13)19(21,22)23)14-5-9-16(10-6-14)20(24,25)26/h3-12,17H,27H2,1-2H3/t11-,12-/m0/s1
InChIKeyKMLZEARRGCBBRI-RYUDHWBXSA-N
MW419.37 g/mol
LogP5.14
Rot. Bonds5

About [(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate

[(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate (PubChem CID 121463731) has the molecular formula C20H19F6NO2 and a molecular weight of 419.37 g/mol. Its IUPAC name is [(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate
PubChem CID121463731
Molecular FormulaC20H19F6NO2
Molecular Weight419.37 g/mol
Exact Mass419.13
IUPAC Name[(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)O[C@@H](C)C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F6NO2/c1-11(27)18(28)29-12(2)17(13-3-7-15(8-4-13)19(21,22)23)14-5-9-16(10-6-14)20(24,25)26/h3-12,17H,27H2,1-2H3/t11-,12-/m0/s1
InChIKeyKMLZEARRGCBBRI-RYUDHWBXSA-N
XLogP5.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.37
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1,1-bis(4-methylphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463848
(2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid
CID 25107037
methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate
CID 90894430
propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate
CID 162537342
(1S,2R)-1-amino-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 129373286
(2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetamide
CID 86315213
[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate
CID 139473117
[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate
CID 171044379
methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 171211560
1-[(1S)-1-methoxyethyl]-4-(trifluoromethyl)benzene
CID 71379545
(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 71134587
(1R,2S)-1-amino-1-[4-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171160389

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate (CID 121463731) is [(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate is C[C@H](N)C(=O)O[C@@H](C)C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is KMLZEARRGCBBRI-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H19F6NO2/c1-11(27)18(28)29-12(2)17(13-3-7-15(8-4-13)19(21,22)23)14-5-9-16(10-6-14)20(24,25)26/h3-12,17H,27H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate?
[(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 419.37 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121463731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).