methyl 5-anilino-6,6,6-trifluorohexanoate

C13H16F3NO2 — CID 46193888

IUPACmethyl 5-anilino-6,6,6-trifluorohexanoate
SMILESCOC(=O)CCCC(Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-19-12(18)9-5-8-11(13(14,15)16)17-10-6-3-2-4-7-10/h2-4,6-7,11,17H,5,8-9H2,1H3
InChIKeyMXJOXCWWDWIZOM-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.37
Rot. Bonds6

About methyl 5-anilino-6,6,6-trifluorohexanoate

methyl 5-anilino-6,6,6-trifluorohexanoate (PubChem CID 46193888) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is methyl 5-anilino-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Namemethyl 5-anilino-6,6,6-trifluorohexanoate
PubChem CID46193888
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Namemethyl 5-anilino-6,6,6-trifluorohexanoate
SMILESCOC(=O)CCCC(Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-19-12(18)9-5-8-11(13(14,15)16)17-10-6-3-2-4-7-10/h2-4,6-7,11,17H,5,8-9H2,1H3
InChIKeyMXJOXCWWDWIZOM-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-anilino-5-phenylpentanoate
CID 11818425
methyl 5,5-diphenylpentanoate
CID 10923549
methyl 5-anilino-5-(4-chlorophenyl)pentanoate
CID 14576811
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate
CID 154713833
methyl 3-anilino-2,2-dimethyloctanoate
CID 11357898
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
methyl 3-anilino-4-methylpentanoate
CID 86003942
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
methyl (3R)-3-anilinobutanoate
CID 11333008
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789

Frequently Asked Questions

What is the IUPAC name of methyl 5-anilino-6,6,6-trifluorohexanoate?
The IUPAC name of methyl 5-anilino-6,6,6-trifluorohexanoate (CID 46193888) is methyl 5-anilino-6,6,6-trifluorohexanoate.
What is the SMILES notation for methyl 5-anilino-6,6,6-trifluorohexanoate?
The canonical SMILES for methyl 5-anilino-6,6,6-trifluorohexanoate is COC(=O)CCCC(Nc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 5-anilino-6,6,6-trifluorohexanoate?
The InChIKey is MXJOXCWWDWIZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-19-12(18)9-5-8-11(13(14,15)16)17-10-6-3-2-4-7-10/h2-4,6-7,11,17H,5,8-9H2,1H3.
What are the key properties of methyl 5-anilino-6,6,6-trifluorohexanoate?
methyl 5-anilino-6,6,6-trifluorohexanoate has a molecular weight of 275.27 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-anilino-6,6,6-trifluorohexanoate is sourced from PubChem (CID 46193888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).