[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate

C14H18F3NO2 — CID 139473117

IUPAC[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)O[C@H](C)[C@H](C)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H18F3NO2/c1-8(10(3)20-13(19)9(2)18)11-6-4-5-7-12(11)14(15,16)17/h4-10H,18H2,1-3H3/t8-,9-,10+/m0/s1
InChIKeyKLHWZTRYLNPCKR-LPEHRKFASA-N
MW289.30 g/mol
LogP3.09
Rot. Bonds4

About [(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate

[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate (PubChem CID 139473117) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is [(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate
PubChem CID139473117
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)O[C@H](C)[C@H](C)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H18F3NO2/c1-8(10(3)20-13(19)9(2)18)11-6-4-5-7-12(11)14(15,16)17/h4-10H,18H2,1-3H3/t8-,9-,10+/m0/s1
InChIKeyKLHWZTRYLNPCKR-LPEHRKFASA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(trifluoromethyl)phenyl]ethyl hydrogen carbonate
CID 67316617
[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160903425
(1S,2S)-1-amino-1-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 131376163
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid
CID 68718515
methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate
CID 43452194
[4-methoxy-2-[[1-oxo-1-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
CID 139466102
[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(5-hydroxy-4-methoxy-1,2-dihydropyridine-6-carbothioyl)amino]propanoate
CID 163740476
1-[2-(trifluoromethyl)phenyl]ethyl trifluoromethanesulfonate
CID 102621523
2-amino-1-[2-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 157105936
2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid
CID 11738208
1-(3-bromo-4-methylpentan-2-yl)-2-(trifluoromethyl)benzene
CID 79299203

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate (CID 139473117) is [(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate is C[C@H](N)C(=O)O[C@H](C)[C@H](C)c1ccccc1C(F)(F)F.
What is the InChIKey of [(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is KLHWZTRYLNPCKR-LPEHRKFASA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-8(10(3)20-13(19)9(2)18)11-6-4-5-7-12(11)14(15,16)17/h4-10H,18H2,1-3H3/t8-,9-,10+/m0/s1.
What are the key properties of [(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate?
[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 289.30 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 139473117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).