methyl 6-(2,3,4-trifluoroanilino)hexanoate

C13H16F3NO2 — CID 82538898

IUPACmethyl 6-(2,3,4-trifluoroanilino)hexanoate
SMILESCOC(=O)CCCCCNc1ccc(F)c(F)c1F
InChIInChI=1S/C13H16F3NO2/c1-19-11(18)5-3-2-4-8-17-10-7-6-9(14)12(15)13(10)16/h6-7,17H,2-5,8H2,1H3
InChIKeyCDPIRQLPECLIGF-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.25
Rot. Bonds7

About methyl 6-(2,3,4-trifluoroanilino)hexanoate

methyl 6-(2,3,4-trifluoroanilino)hexanoate (PubChem CID 82538898) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is methyl 6-(2,3,4-trifluoroanilino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(2,3,4-trifluoroanilino)hexanoate
PubChem CID82538898
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Namemethyl 6-(2,3,4-trifluoroanilino)hexanoate
SMILESCOC(=O)CCCCCNc1ccc(F)c(F)c1F
InChIInChI=1S/C13H16F3NO2/c1-19-11(18)5-3-2-4-8-17-10-7-6-9(14)12(15)13(10)16/h6-7,17H,2-5,8H2,1H3
InChIKeyCDPIRQLPECLIGF-UHFFFAOYSA-N
XLogP3.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(2,5-difluoroanilino)hexanoate
CID 82538918
methyl 4-(2,4-difluoroanilino)butanoate
CID 43377916
methyl 4-(2,5-difluoroanilino)butanoate
CID 43377845
2,3,4-trifluoro-N-(4-methoxybutyl)aniline
CID 115735659
methyl 4-(2-fluoroanilino)butanoate
CID 43377911
methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate
CID 103594320
methyl 4-(3,4-difluoroanilino)butanoate
CID 43377896
methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate
CID 55145548
methyl 6-[(3-fluoro-2-pyridinyl)amino]hexanoate
CID 62734562
3-(2,3,4-trifluoroanilino)propan-1-ol
CID 19609283
methyl 4-(2-chloro-4-fluoroanilino)butanoate
CID 43377980
methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 114017826

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,3,4-trifluoroanilino)hexanoate?
The IUPAC name of methyl 6-(2,3,4-trifluoroanilino)hexanoate (CID 82538898) is methyl 6-(2,3,4-trifluoroanilino)hexanoate.
What is the SMILES notation for methyl 6-(2,3,4-trifluoroanilino)hexanoate?
The canonical SMILES for methyl 6-(2,3,4-trifluoroanilino)hexanoate is COC(=O)CCCCCNc1ccc(F)c(F)c1F.
What is the InChIKey of methyl 6-(2,3,4-trifluoroanilino)hexanoate?
The InChIKey is CDPIRQLPECLIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-19-11(18)5-3-2-4-8-17-10-7-6-9(14)12(15)13(10)16/h6-7,17H,2-5,8H2,1H3.
What are the key properties of methyl 6-(2,3,4-trifluoroanilino)hexanoate?
methyl 6-(2,3,4-trifluoroanilino)hexanoate has a molecular weight of 275.27 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,3,4-trifluoroanilino)hexanoate is sourced from PubChem (CID 82538898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).