benzyl (3R)-3-anilino-4,4,4-trifluorobutanoate

C17H16F3NO2 — CID 146167787

IUPACbenzyl (3R)-3-anilino-4,4,4-trifluorobutanoate
SMILESO=C(C[C@@H](Nc1ccccc1)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C17H16F3NO2/c18-17(19,20)15(21-14-9-5-2-6-10-14)11-16(22)23-12-13-7-3-1-4-8-13/h1-10,15,21H,11-12H2/t15-/m1/s1
InChIKeyMPKFNBLSZXDVQM-OAHLLOKOSA-N
MW323.31 g/mol
LogP4.16
Rot. Bonds6

About benzyl (3R)-3-anilino-4,4,4-trifluorobutanoate

benzyl (3R)-3-anilino-4,4,4-trifluorobutanoate (PubChem CID 146167787) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is benzyl (3R)-3-anilino-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-anilino-4,4,4-trifluorobutanoate
PubChem CID146167787
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Namebenzyl (3R)-3-anilino-4,4,4-trifluorobutanoate
SMILESO=C(C[C@@H](Nc1ccccc1)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C17H16F3NO2/c18-17(19,20)15(21-14-9-5-2-6-10-14)11-16(22)23-12-13-7-3-1-4-8-13/h1-10,15,21H,11-12H2/t15-/m1/s1
InChIKeyMPKFNBLSZXDVQM-OAHLLOKOSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-anilino-4,4,4-trifluorobutanoate?
The IUPAC name of benzyl (3R)-3-anilino-4,4,4-trifluorobutanoate (CID 146167787) is benzyl (3R)-3-anilino-4,4,4-trifluorobutanoate.
What is the SMILES notation for benzyl (3R)-3-anilino-4,4,4-trifluorobutanoate?
The canonical SMILES for benzyl (3R)-3-anilino-4,4,4-trifluorobutanoate is O=C(C[C@@H](Nc1ccccc1)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-3-anilino-4,4,4-trifluorobutanoate?
The InChIKey is MPKFNBLSZXDVQM-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16F3NO2/c18-17(19,20)15(21-14-9-5-2-6-10-14)11-16(22)23-12-13-7-3-1-4-8-13/h1-10,15,21H,11-12H2/t15-/m1/s1.
What are the key properties of benzyl (3R)-3-anilino-4,4,4-trifluorobutanoate?
benzyl (3R)-3-anilino-4,4,4-trifluorobutanoate has a molecular weight of 323.31 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-anilino-4,4,4-trifluorobutanoate is sourced from PubChem (CID 146167787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).