methyl (3S)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate

C19H20F3NO2 — CID 11847392

IUPACmethyl (3S)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(C)(C)[C@@H](Nc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F3NO2/c1-18(2,17(24)25-3)16(23-15-7-5-4-6-8-15)13-9-11-14(12-10-13)19(20,21)22/h4-12,16,23H,1-3H3/t16-/m0/s1
InChIKeyLQXZQPASUMQHHP-INIZCTEOSA-N
MW351.37 g/mol
LogP5.06
Rot. Bonds5

About methyl (3S)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate

methyl (3S)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 11847392) has the molecular formula C19H20F3NO2 and a molecular weight of 351.37 g/mol. Its IUPAC name is methyl (3S)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID11847392
Molecular FormulaC19H20F3NO2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Namemethyl (3S)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(C)(C)[C@@H](Nc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F3NO2/c1-18(2,17(24)25-3)16(23-15-7-5-4-6-8-15)13-9-11-14(12-10-13)19(20,21)22/h4-12,16,23H,1-3H3/t16-/m0/s1
InChIKeyLQXZQPASUMQHHP-INIZCTEOSA-N
XLogP5.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.37
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (3S)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate (CID 11847392) is methyl (3S)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)C(C)(C)[C@@H](Nc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (3S)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is LQXZQPASUMQHHP-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20F3NO2/c1-18(2,17(24)25-3)16(23-15-7-5-4-6-8-15)13-9-11-14(12-10-13)19(20,21)22/h4-12,16,23H,1-3H3/t16-/m0/s1.
What are the key properties of methyl (3S)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl (3S)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 351.37 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 11847392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).