(2,5-dimethylphenyl)methyl (2S)-2-anilino-3,3,3-trifluoropropanoate

C18H18F3NO2 — CID 164675806

IUPAC(2,5-dimethylphenyl)methyl (2S)-2-anilino-3,3,3-trifluoropropanoate
SMILESCc1ccc(C)c(COC(=O)[C@H](Nc2ccccc2)C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO2/c1-12-8-9-13(2)14(10-12)11-24-17(23)16(18(19,20)21)22-15-6-4-3-5-7-15/h3-10,16,22H,11H2,1-2H3/t16-/m0/s1
InChIKeyGPOQXSMFFZHGJF-INIZCTEOSA-N
MW337.34 g/mol
LogP4.39
Rot. Bonds5

About (2,5-dimethylphenyl)methyl (2S)-2-anilino-3,3,3-trifluoropropanoate

(2,5-dimethylphenyl)methyl (2S)-2-anilino-3,3,3-trifluoropropanoate (PubChem CID 164675806) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl (2S)-2-anilino-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl (2S)-2-anilino-3,3,3-trifluoropropanoate
PubChem CID164675806
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name(2,5-dimethylphenyl)methyl (2S)-2-anilino-3,3,3-trifluoropropanoate
SMILESCc1ccc(C)c(COC(=O)[C@H](Nc2ccccc2)C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO2/c1-12-8-9-13(2)14(10-12)11-24-17(23)16(18(19,20)21)22-15-6-4-3-5-7-15/h3-10,16,22H,11H2,1-2H3/t16-/m0/s1
InChIKeyGPOQXSMFFZHGJF-INIZCTEOSA-N
XLogP4.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3R)-3-anilino-4,4,4-trifluorobutanoate
CID 146167787
Methyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 162405579
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)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate
CID 164675539
benzyl (2R)-3,3,3-trifluoro-2-(naphthalen-2-ylamino)propanoate
CID 164675540
(2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate
CID 164675807
(2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate
CID 164675808
benzyl (2S)-2-anilinopropanoate
CID 21117728
Benzyl 2-anilinoacetate
CID 21693963
Benzyl 2-(4-methylanilino)acetate
CID 60721801
N1-(2,5-difluorophenyl)-N2-(2-methoxy-2-(o-tolyl)ethyl)oxalamide
CID 71810561

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl (2S)-2-anilino-3,3,3-trifluoropropanoate?
The IUPAC name of (2,5-dimethylphenyl)methyl (2S)-2-anilino-3,3,3-trifluoropropanoate (CID 164675806) is (2,5-dimethylphenyl)methyl (2S)-2-anilino-3,3,3-trifluoropropanoate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl (2S)-2-anilino-3,3,3-trifluoropropanoate?
The canonical SMILES for (2,5-dimethylphenyl)methyl (2S)-2-anilino-3,3,3-trifluoropropanoate is Cc1ccc(C)c(COC(=O)[C@H](Nc2ccccc2)C(F)(F)F)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl (2S)-2-anilino-3,3,3-trifluoropropanoate?
The InChIKey is GPOQXSMFFZHGJF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18F3NO2/c1-12-8-9-13(2)14(10-12)11-24-17(23)16(18(19,20)21)22-15-6-4-3-5-7-15/h3-10,16,22H,11H2,1-2H3/t16-/m0/s1.
What are the key properties of (2,5-dimethylphenyl)methyl (2S)-2-anilino-3,3,3-trifluoropropanoate?
(2,5-dimethylphenyl)methyl (2S)-2-anilino-3,3,3-trifluoropropanoate has a molecular weight of 337.34 g/mol, XLogP of 4.39, 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)-2-anilino-3,3,3-trifluoropropanoate is sourced from PubChem (CID 164675806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).