2,2,3,3-tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate

C14H15F4NO3 — CID 2245385

IUPAC2,2,3,3-tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)NCc1ccccc1
InChIInChI=1S/C14H15F4NO3/c15-13(16)14(17,18)9-22-12(21)7-6-11(20)19-8-10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,19,20)
InChIKeyRDXSZRVCMDUGMC-UHFFFAOYSA-N
MW321.27 g/mol
LogP2.53
Rot. Bonds8

About 2,2,3,3-tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate

2,2,3,3-tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate (PubChem CID 2245385) has the molecular formula C14H15F4NO3 and a molecular weight of 321.27 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate
PubChem CID2245385
Molecular FormulaC14H15F4NO3
Molecular Weight321.27 g/mol
Exact Mass321.10
IUPAC Name2,2,3,3-tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)NCc1ccccc1
InChIInChI=1S/C14H15F4NO3/c15-13(16)14(17,18)9-22-12(21)7-6-11(20)19-8-10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,19,20)
InChIKeyRDXSZRVCMDUGMC-UHFFFAOYSA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Get-73
CID 10221200
4-[(4-Fluorobenzyl)amino]-4-oxobutanoic acid
CID 3463041
N-Benzyl-2,2,3,3,4,4,4-heptafluorobutanamide
CID 563921
N-Benzyl-2,2,3,3,3-pentafluoropropionamide
CID 120575
N-(4-fluorobenzyl)-4-hydroxybutanamide
CID 2811149
2-Propyn-1-yl 4-oxo-4-[(2-phenylethyl)amino]butanoate
CID 2304667
ethyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 145963872
(R)-4-Oxo-4-((1-phenylethyl)amino)butyric acid
CID 89035
(S)-4-Oxo-4-((1-phenylethyl)amino)butyric acid
CID 89036
N-Benzyl-succinamic acid
CID 693076
N-[2-(4-Fluoro-phenyl)-ethyl]-succinamic acid
CID 9151677
Methyl 4-(benzylamino)-4-oxobutanoate
CID 2059201

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate (CID 2245385) is 2,2,3,3-tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate is O=C(CCC(=O)OCC(F)(F)C(F)F)NCc1ccccc1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate?
The InChIKey is RDXSZRVCMDUGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO3/c15-13(16)14(17,18)9-22-12(21)7-6-11(20)19-8-10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,19,20).
What are the key properties of 2,2,3,3-tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate?
2,2,3,3-tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate has a molecular weight of 321.27 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate is sourced from PubChem (CID 2245385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).