methyl (2R)-2-(benzylamino)-4,4,4-trifluorobutanoate

C12H14F3NO2 — CID 15487551

IUPACmethyl (2R)-2-(benzylamino)-4,4,4-trifluorobutanoate
SMILESCOC(=O)[C@@H](CC(F)(F)F)NCc1ccccc1
InChIInChI=1S/C12H14F3NO2/c1-18-11(17)10(7-12(13,14)15)16-8-9-5-3-2-4-6-9/h2-6,10,16H,7-8H2,1H3/t10-/m1/s1
InChIKeyPHPZCHJRQCLEPT-SNVBAGLBSA-N
MW261.24 g/mol
LogP2.27
Rot. Bonds5

About methyl (2R)-2-(benzylamino)-4,4,4-trifluorobutanoate

methyl (2R)-2-(benzylamino)-4,4,4-trifluorobutanoate (PubChem CID 15487551) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is methyl (2R)-2-(benzylamino)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(benzylamino)-4,4,4-trifluorobutanoate
PubChem CID15487551
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Namemethyl (2R)-2-(benzylamino)-4,4,4-trifluorobutanoate
SMILESCOC(=O)[C@@H](CC(F)(F)F)NCc1ccccc1
InChIInChI=1S/C12H14F3NO2/c1-18-11(17)10(7-12(13,14)15)16-8-9-5-3-2-4-6-9/h2-6,10,16H,7-8H2,1H3/t10-/m1/s1
InChIKeyPHPZCHJRQCLEPT-SNVBAGLBSA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(benzylamino)-4,4,4-trifluorobutanoate?
The IUPAC name of methyl (2R)-2-(benzylamino)-4,4,4-trifluorobutanoate (CID 15487551) is methyl (2R)-2-(benzylamino)-4,4,4-trifluorobutanoate.
What is the SMILES notation for methyl (2R)-2-(benzylamino)-4,4,4-trifluorobutanoate?
The canonical SMILES for methyl (2R)-2-(benzylamino)-4,4,4-trifluorobutanoate is COC(=O)[C@@H](CC(F)(F)F)NCc1ccccc1.
What is the InChIKey of methyl (2R)-2-(benzylamino)-4,4,4-trifluorobutanoate?
The InChIKey is PHPZCHJRQCLEPT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-18-11(17)10(7-12(13,14)15)16-8-9-5-3-2-4-6-9/h2-6,10,16H,7-8H2,1H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-(benzylamino)-4,4,4-trifluorobutanoate?
methyl (2R)-2-(benzylamino)-4,4,4-trifluorobutanoate has a molecular weight of 261.24 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(benzylamino)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 15487551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).