methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate

C12H13ClF3NO2 — CID 43377855

IUPACmethyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate
SMILESCOC(=O)CCCNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H13ClF3NO2/c1-19-11(18)3-2-6-17-10-5-4-8(13)7-9(10)12(14,15)16/h4-5,7,17H,2-3,6H2,1H3
InChIKeyUPUANBMCBMZRDA-UHFFFAOYSA-N
MW295.69 g/mol
LogP3.72
Rot. Bonds5

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

methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate (PubChem CID 43377855) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate
PubChem CID43377855
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Namemethyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate
SMILESCOC(=O)CCCNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H13ClF3NO2/c1-19-11(18)3-2-6-17-10-5-4-8(13)7-9(10)12(14,15)16/h4-5,7,17H,2-3,6H2,1H3
InChIKeyUPUANBMCBMZRDA-UHFFFAOYSA-N
XLogP3.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 53.72
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-fluoro-5-(trifluoromethyl)anilino]butanoate
CID 55145548
methyl 4-[2-(tert-butylcarbamoyl)-5-chloroanilino]butanoate
CID 132517383
methyl 4-(2-chloro-4-fluoroanilino)butanoate
CID 43377980
methyl 4-(2,4-difluoroanilino)butanoate
CID 43377916
methyl 4-(2,5-difluoroanilino)butanoate
CID 43377845
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103029050
methyl 4-(2-chloro-4-methoxyanilino)butanoate
CID 115233297
methyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate
CID 168652302
methyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate
CID 168639762
4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline
CID 63686793
methyl 6-(2,3,4-trifluoroanilino)hexanoate
CID 82538898
methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate
CID 19864950

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate?
The IUPAC name of methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate (CID 43377855) is methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate is COC(=O)CCCNc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate?
The InChIKey is UPUANBMCBMZRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-19-11(18)3-2-6-17-10-5-4-8(13)7-9(10)12(14,15)16/h4-5,7,17H,2-3,6H2,1H3.
What are the key properties of methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate?
methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate has a molecular weight of 295.69 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 43377855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).