benzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate

C20H22F3NO2 — CID 164673379

IUPACbenzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate
SMILESCC(C)(C)c1ccc(N[C@H](C(=O)OCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C20H22F3NO2/c1-19(2,3)15-9-11-16(12-10-15)24-17(20(21,22)23)18(25)26-13-14-7-5-4-6-8-14/h4-12,17,24H,13H2,1-3H3/t17-/m1/s1
InChIKeyPTUBGIOPRMYMIR-QGZVFWFLSA-N
MW365.40 g/mol
LogP5.07
Rot. Bonds5

About benzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate

benzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate (PubChem CID 164673379) has the molecular formula C20H22F3NO2 and a molecular weight of 365.40 g/mol. Its IUPAC name is benzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate
PubChem CID164673379
Molecular FormulaC20H22F3NO2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Namebenzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate
SMILESCC(C)(C)c1ccc(N[C@H](C(=O)OCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C20H22F3NO2/c1-19(2,3)15-9-11-16(12-10-15)24-17(20(21,22)23)18(25)26-13-14-7-5-4-6-8-14/h4-12,17,24H,13H2,1-3H3/t17-/m1/s1
InChIKeyPTUBGIOPRMYMIR-QGZVFWFLSA-N
XLogP5.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-3,3,3-Trifluoro-2-(4-methoxy-phenylamino)-propionic acid benzyl ester
CID 10903899
benzyl (3R)-3-anilino-4,4,4-trifluorobutanoate
CID 146167787
Methyl 2-(3-fluorophenyl)-2-(4-methylanilino)acetate
CID 60991774
Ethyl 2-phenyl-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate
CID 138971352
methyl (2S)-3-phenyl-2-[4-(trifluoromethyl)anilino]propanoate
CID 162400793
Methyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 162405579
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)-2-anilino-3,3,3-trifluoropropanoate
CID 164675806
(2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate
CID 164675808
[(E)-3-(4-fluorophenyl)prop-2-enyl] 2-(4-methylanilino)acetate
CID 164678561
Ethyl 2-(4-aminophenyl)-2-(phenylamino)acetate
CID 102486289

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate?
The IUPAC name of benzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate (CID 164673379) is benzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for benzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate?
The canonical SMILES for benzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate is CC(C)(C)c1ccc(N[C@H](C(=O)OCc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of benzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate?
The InChIKey is PTUBGIOPRMYMIR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22F3NO2/c1-19(2,3)15-9-11-16(12-10-15)24-17(20(21,22)23)18(25)26-13-14-7-5-4-6-8-14/h4-12,17,24H,13H2,1-3H3/t17-/m1/s1.
What are the key properties of benzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate?
benzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate has a molecular weight of 365.40 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 164673379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).