ethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate

C18H20FNO2 — CID 141179490

IUPACethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate
SMILESCCOC(=O)[C@H](C)N(CF)c1ccccc1-c1ccccc1
InChIInChI=1S/C18H20FNO2/c1-3-22-18(21)14(2)20(13-19)17-12-8-7-11-16(17)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1
InChIKeyOTFMLGFGSYFYAO-AWEZNQCLSA-N
MW301.36 g/mol
LogP4.04
Rot. Bonds6

About ethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate

ethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate (PubChem CID 141179490) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is ethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate
PubChem CID141179490
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Nameethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate
SMILESCCOC(=O)[C@H](C)N(CF)c1ccccc1-c1ccccc1
InChIInChI=1S/C18H20FNO2/c1-3-22-18(21)14(2)20(13-19)17-12-8-7-11-16(17)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1
InChIKeyOTFMLGFGSYFYAO-AWEZNQCLSA-N
XLogP4.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-chloro-2-(2-phenylphenyl)acetate
CID 124634186
ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate
CID 141179508
ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenoxy]ethoxy]anilino]propanoate
CID 10461482
ethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate
CID 141179469
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
ethyl 2-(2-chloro-N-methylsulfonylanilino)propanoate
CID 24981328
diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate
CID 138455767
ethyl 2-(4-fluoro-3-phenylphenoxy)propanoate
CID 141200416
ethyl 2-[benzyl(2-hydroxyethyl)amino]propanoate
CID 62116345
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
N-(2-phenylphenyl)acetohydrazide
CID 175208491
ethyl (2R)-3-methylsulfanyl-2-[(2-phenylbenzoyl)amino]propanoate
CID 67365397

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate?
The IUPAC name of ethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate (CID 141179490) is ethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate?
The canonical SMILES for ethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate is CCOC(=O)[C@H](C)N(CF)c1ccccc1-c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate?
The InChIKey is OTFMLGFGSYFYAO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-3-22-18(21)14(2)20(13-19)17-12-8-7-11-16(17)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate?
ethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate has a molecular weight of 301.36 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate is sourced from PubChem (CID 141179490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).