benzyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate

C17H16F3NO3 — CID 10903899

IUPACbenzyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate
SMILESCOc1ccc(N[C@H](C(=O)OCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO3/c1-23-14-9-7-13(8-10-14)21-15(17(18,19)20)16(22)24-11-12-5-3-2-4-6-12/h2-10,15,21H,11H2,1H3/t15-/m1/s1
InChIKeyIJGQOIFGLOCHLN-OAHLLOKOSA-N
MW339.31 g/mol
LogP3.78
Rot. Bonds6

About benzyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate

benzyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate (PubChem CID 10903899) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is benzyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate
PubChem CID10903899
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Namebenzyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate
SMILESCOc1ccc(N[C@H](C(=O)OCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO3/c1-23-14-9-7-13(8-10-14)21-15(17(18,19)20)16(22)24-11-12-5-3-2-4-6-12/h2-10,15,21H,11H2,1H3/t15-/m1/s1
InChIKeyIJGQOIFGLOCHLN-OAHLLOKOSA-N
XLogP3.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-(1-phenylethyl)aniline
CID 3849761
N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
CID 44129620
(2S)-2-amino-N-[4-(benzyloxy)phenyl]propanamide
CID 22690542
methyl (2S)-2-amino-4-{[4-(benzyloxy)phenyl]carbamoyl}butanoate
CID 24901605
tert-butyl (2S)-2-amino-4-{[4-(benzyloxy)phenyl]carbamoyl}butanoate
CID 24901606
Ethyl 2-(4-methoxyanilino)pent-4-enoate
CID 11807040
2-(4-acetamidophenoxy)-N-(2-phenylethyl)acetamide
CID 2450951
3-[N-(4-methoxyphenyl)carbamoyl]-2-[(phenylethyl)amino]propanoic acid
CID 4749338
N-(4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylpropanamide
CID 4883620
(3,4-Difluorophenyl)[3-(4-methoxyphenyl)-1-methylpropyl]amine
CID 2846764
{(S)-1-[2-(4-Methoxy-phenylamino)-ethylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester
CID 11144121
1-(2-(2-(Benzyl(methyl)amino)ethoxy)ethyl)-3-(4-(trifluoromethoxy)phenyl)thiourea
CID 15249928

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate?
The IUPAC name of benzyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate (CID 10903899) is benzyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate.
What is the SMILES notation for benzyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate?
The canonical SMILES for benzyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate is COc1ccc(N[C@H](C(=O)OCc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of benzyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate?
The InChIKey is IJGQOIFGLOCHLN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-23-14-9-7-13(8-10-14)21-15(17(18,19)20)16(22)24-11-12-5-3-2-4-6-12/h2-10,15,21H,11H2,1H3/t15-/m1/s1.
What are the key properties of benzyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate?
benzyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate has a molecular weight of 339.31 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate is sourced from PubChem (CID 10903899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).