methyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate

C14H16F5NO3 — CID 101061953

IUPACmethyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate
SMILESCOC(=O)[C@H](C)[C@H](Nc1ccc(OC)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H16F5NO3/c1-8(12(21)23-3)11(13(15,16)14(17,18)19)20-9-4-6-10(22-2)7-5-9/h4-8,11,20H,1-3H3/t8-,11+/m1/s1
InChIKeyYRJXPIDRNHFSIF-KCJUWKMLSA-N
MW341.28 g/mol
LogP3.48
Rot. Bonds6

About methyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate

methyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate (PubChem CID 101061953) has the molecular formula C14H16F5NO3 and a molecular weight of 341.28 g/mol. Its IUPAC name is methyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate
PubChem CID101061953
Molecular FormulaC14H16F5NO3
Molecular Weight341.28 g/mol
Exact Mass341.11
IUPAC Namemethyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate
SMILESCOC(=O)[C@H](C)[C@H](Nc1ccc(OC)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H16F5NO3/c1-8(12(21)23-3)11(13(15,16)14(17,18)19)20-9-4-6-10(22-2)7-5-9/h4-8,11,20H,1-3H3/t8-,11+/m1/s1
InChIKeyYRJXPIDRNHFSIF-KCJUWKMLSA-N
XLogP3.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride
CID 67578447
tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate
CID 15380986
methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate
CID 10105611
methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate
CID 101391290
methyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 60991897
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534060
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
methyl (2S)-4-methyl-2-[[3,3,3-trifluoro-2-(4-methoxyanilino)propanoyl]amino]pentanoate
CID 101397777
ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 139665562
1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate
CID 138980567
(2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid
CID 11448103

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate?
The IUPAC name of methyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate (CID 101061953) is methyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate.
What is the SMILES notation for methyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate?
The canonical SMILES for methyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate is COC(=O)[C@H](C)[C@H](Nc1ccc(OC)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate?
The InChIKey is YRJXPIDRNHFSIF-KCJUWKMLSA-N. The full InChI is InChI=1S/C14H16F5NO3/c1-8(12(21)23-3)11(13(15,16)14(17,18)19)20-9-4-6-10(22-2)7-5-9/h4-8,11,20H,1-3H3/t8-,11+/m1/s1.
What are the key properties of methyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate?
methyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate has a molecular weight of 341.28 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate is sourced from PubChem (CID 101061953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).