(2,5-dimethylphenyl)methyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate

C19H20F3NO3 — CID 164673380

IUPAC(2,5-dimethylphenyl)methyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate
SMILESCOc1ccc(N[C@H](C(=O)OCc2cc(C)ccc2C)C(F)(F)F)cc1
InChIInChI=1S/C19H20F3NO3/c1-12-4-5-13(2)14(10-12)11-26-18(24)17(19(20,21)22)23-15-6-8-16(25-3)9-7-15/h4-10,17,23H,11H2,1-3H3/t17-/m1/s1
InChIKeyRXIGPCDTMMCOIU-QGZVFWFLSA-N
MW367.37 g/mol
LogP4.40
Rot. Bonds6

About (2,5-dimethylphenyl)methyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate

(2,5-dimethylphenyl)methyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate (PubChem CID 164673380) has the molecular formula C19H20F3NO3 and a molecular weight of 367.37 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate
PubChem CID164673380
Molecular FormulaC19H20F3NO3
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Name(2,5-dimethylphenyl)methyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate
SMILESCOc1ccc(N[C@H](C(=O)OCc2cc(C)ccc2C)C(F)(F)F)cc1
InChIInChI=1S/C19H20F3NO3/c1-12-4-5-13(2)14(10-12)11-26-18(24)17(19(20,21)22)23-15-6-8-16(25-3)9-7-15/h4-10,17,23H,11H2,1-3H3/t17-/m1/s1
InChIKeyRXIGPCDTMMCOIU-QGZVFWFLSA-N
XLogP4.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 54.40
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

ethyl 8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 9973697
Methyl (4-methoxyanilino)(phenyl)acetate
CID 353880
Acetamide, 2-(4-(ethylamino)phenoxy)-N-(1-methyl-2-(3-(trifluoromethyl)phenyl)ethyl)-
CID 218109
2-[4-[[3-(4-Ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluoroanilino]acetic acid
CID 155515698
4-methoxy-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid
CID 44534734
4-methoxy-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid
CID 44534736
Acetamide, N-(1-methyl-2-(3-(trifluoromethyl)phenyl)ethyl)-2-(4-(pentylamino)phenoxy)-
CID 3046190
Acetamide, N-(1-methyl-2-(3-(trifluoromethyl)phenyl)ethyl)-2-(4-(propylamino)phenoxy)-
CID 3046191
Acetamide, 2-(4-(butylamino)phenoxy)-N-(1-methyl-2-(3-(trifluoromethyl)phenyl)ethyl)-
CID 3046192
Acetamide, 2-(4-((2-methylpropyl)amino)phenoxy)-N-(1-methyl-2-(3-(trifluoromethyl)phenyl)ethyl)-
CID 3046193
Acetamide, 2-(4-(hexylamino)phenoxy)-N-(1-methyl-2-(3-(trifluoromethyl)phenyl)ethyl)-
CID 3046194
Acetamide, 2-(4-(methylamino)phenoxy)-N-(1-methyl-2-(3-(trifluoromethyl)phenyl)ethyl)-
CID 3046201

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate?
The IUPAC name of (2,5-dimethylphenyl)methyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate (CID 164673380) is (2,5-dimethylphenyl)methyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate?
The canonical SMILES for (2,5-dimethylphenyl)methyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate is COc1ccc(N[C@H](C(=O)OCc2cc(C)ccc2C)C(F)(F)F)cc1.
What is the InChIKey of (2,5-dimethylphenyl)methyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate?
The InChIKey is RXIGPCDTMMCOIU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20F3NO3/c1-12-4-5-13(2)14(10-12)11-26-18(24)17(19(20,21)22)23-15-6-8-16(25-3)9-7-15/h4-10,17,23H,11H2,1-3H3/t17-/m1/s1.
What are the key properties of (2,5-dimethylphenyl)methyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate?
(2,5-dimethylphenyl)methyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate has a molecular weight of 367.37 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate is sourced from PubChem (CID 164673380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).