(2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate

C19H17F6NO2 — CID 164675808

IUPAC(2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate
SMILESCc1ccc(C)c(COC(=O)[C@H](Nc2cccc(C(F)(F)F)c2)C(F)(F)F)c1
InChIInChI=1S/C19H17F6NO2/c1-11-6-7-12(2)13(8-11)10-28-17(27)16(19(23,24)25)26-15-5-3-4-14(9-15)18(20,21)22/h3-9,16,26H,10H2,1-2H3/t16-/m0/s1
InChIKeyRCCUBYUEHBXHCA-INIZCTEOSA-N
MW405.34 g/mol
LogP5.41
Rot. Bonds5

About (2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate

(2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate (PubChem CID 164675808) has the molecular formula C19H17F6NO2 and a molecular weight of 405.34 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate
PubChem CID164675808
Molecular FormulaC19H17F6NO2
Molecular Weight405.34 g/mol
Exact Mass405.12
IUPAC Name(2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate
SMILESCc1ccc(C)c(COC(=O)[C@H](Nc2cccc(C(F)(F)F)c2)C(F)(F)F)c1
InChIInChI=1S/C19H17F6NO2/c1-11-6-7-12(2)13(8-11)10-28-17(27)16(19(23,24)25)26-15-5-3-4-14(9-15)18(20,21)22/h3-9,16,26H,10H2,1-2H3/t16-/m0/s1
InChIKeyRCCUBYUEHBXHCA-INIZCTEOSA-N
XLogP5.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.34
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate 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

benzyl (3R)-3-anilino-4,4,4-trifluorobutanoate
CID 146167787
methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylmethoxypropanoate
CID 135012157
methyl (2S)-2-[4-[1-[3,5-bis(trifluoromethyl)anilino]-2-methylpropyl]phenyl]propanoate
CID 155933518
benzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate
CID 164673379
(2,5-dimethylphenyl)methyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate
CID 164673380
benzyl (2R)-3,3,3-trifluoro-2-(naphthalen-2-ylamino)propanoate
CID 164675540
(2,5-dimethylphenyl)methyl (2S)-2-anilino-3,3,3-trifluoropropanoate
CID 164675806
(2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate
CID 164675807
benzyl (2S)-2-anilinopropanoate
CID 21117728
Benzyl 2-anilinoacetate
CID 21693963
Benzyl 2-(4-methylanilino)acetate
CID 60721801
5-Methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one
CID 72016953

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate?
The IUPAC name of (2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate (CID 164675808) is (2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for (2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate is Cc1ccc(C)c(COC(=O)[C@H](Nc2cccc(C(F)(F)F)c2)C(F)(F)F)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate?
The InChIKey is RCCUBYUEHBXHCA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17F6NO2/c1-11-6-7-12(2)13(8-11)10-28-17(27)16(19(23,24)25)26-15-5-3-4-14(9-15)18(20,21)22/h3-9,16,26H,10H2,1-2H3/t16-/m0/s1.
What are the key properties of (2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate?
(2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate has a molecular weight of 405.34 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 164675808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).