ethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate

C13H15ClF3NO2 — CID 11109662

IUPACethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate
SMILESCCOC(=O)[C@H](Cl)[C@H](NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15ClF3NO2/c1-2-20-12(19)10(14)11(13(15,16)17)18-8-9-6-4-3-5-7-9/h3-7,10-11,18H,2,8H2,1H3/t10-,11+/m1/s1
InChIKeyMXQFWGSVWMBJNJ-MNOVXSKESA-N
MW309.72 g/mol
LogP2.88
Rot. Bonds6

About ethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate

ethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate (PubChem CID 11109662) has the molecular formula C13H15ClF3NO2 and a molecular weight of 309.72 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate
PubChem CID11109662
Molecular FormulaC13H15ClF3NO2
Molecular Weight309.72 g/mol
Exact Mass309.07
IUPAC Nameethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate
SMILESCCOC(=O)[C@H](Cl)[C@H](NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15ClF3NO2/c1-2-20-12(19)10(14)11(13(15,16)17)18-8-9-6-4-3-5-7-9/h3-7,10-11,18H,2,8H2,1H3/t10-,11+/m1/s1
InChIKeyMXQFWGSVWMBJNJ-MNOVXSKESA-N
XLogP2.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
CID 100975099
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
ethyl 2-[(4-fluorophenyl)methylamino]-2-phenylacetate
CID 103600877
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
diethyl 2-[2-(benzylcarbamoyl)-3,3,3-trifluoropropyl]propanedioate
CID 177460264
ethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate
CID 60991187
N-benzylethanamine;diethyl 2-methylpropanedioate
CID 142885461
ethyl 2-(benzylamino)-2-(2-bromophenyl)acetate
CID 60992016
ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 62879401
ethyl 2-chloro-2-[(2-phenylacetyl)amino]acetate
CID 102039959
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
(2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one
CID 132607821

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate (CID 11109662) is ethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate is CCOC(=O)[C@H](Cl)[C@H](NCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate?
The InChIKey is MXQFWGSVWMBJNJ-MNOVXSKESA-N. The full InChI is InChI=1S/C13H15ClF3NO2/c1-2-20-12(19)10(14)11(13(15,16)17)18-8-9-6-4-3-5-7-9/h3-7,10-11,18H,2,8H2,1H3/t10-,11+/m1/s1.
What are the key properties of ethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate?
ethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate has a molecular weight of 309.72 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate is sourced from PubChem (CID 11109662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).