methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate

C12H13F4NO2 — CID 55145548

IUPACmethyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate
SMILESCOC(=O)CCCNc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H13F4NO2/c1-19-11(18)3-2-6-17-10-7-8(12(14,15)16)4-5-9(10)13/h4-5,7,17H,2-3,6H2,1H3
InChIKeyDXSZKMKPENMYPP-UHFFFAOYSA-N
MW279.23 g/mol
LogP3.21
Rot. Bonds5

About methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate

methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate (PubChem CID 55145548) has the molecular formula C12H13F4NO2 and a molecular weight of 279.23 g/mol. Its IUPAC name is methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate
PubChem CID55145548
Molecular FormulaC12H13F4NO2
Molecular Weight279.23 g/mol
Exact Mass279.09
IUPAC Namemethyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate
SMILESCOC(=O)CCCNc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H13F4NO2/c1-19-11(18)3-2-6-17-10-7-8(12(14,15)16)4-5-9(10)13/h4-5,7,17H,2-3,6H2,1H3
InChIKeyDXSZKMKPENMYPP-UHFFFAOYSA-N
XLogP3.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,5-difluoroanilino)butanoate
CID 43377845
methyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate
CID 168652302
methyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate
CID 168639762
2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline
CID 103409498
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
methyl 6-(2,5-difluoroanilino)hexanoate
CID 82538918
methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate
CID 43377855
4-[2-fluoro-5-(trifluoromethyl)anilino]butan-1-ol
CID 63036135
methyl 4-(2-fluoroanilino)butanoate
CID 43377911
methyl 4-(2,4-difluoroanilino)butanoate
CID 43377916
methyl 4-(2,5-difluoro-4-methylanilino)butanoate
CID 103585526
methyl 4-(3,4-difluoroanilino)butanoate
CID 43377896

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate?
The IUPAC name of methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate (CID 55145548) is methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate is COC(=O)CCCNc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate?
The InChIKey is DXSZKMKPENMYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2/c1-19-11(18)3-2-6-17-10-7-8(12(14,15)16)4-5-9(10)13/h4-5,7,17H,2-3,6H2,1H3.
What are the key properties of methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate?
methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate has a molecular weight of 279.23 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 55145548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).