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

C14H17ClF3NO2 — CID 103250822

IUPACmethyl 2-[2-chloro-4-(trifluoromethyl)anilino]hexanoate
SMILESCCCCC(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC
InChIInChI=1S/C14H17ClF3NO2/c1-3-4-5-12(13(20)21-2)19-11-7-6-9(8-10(11)15)14(16,17)18/h6-8,12,19H,3-5H2,1-2H3
InChIKeyHKGZIEICKCFYOL-UHFFFAOYSA-N
MW323.74 g/mol
LogP4.50
Rot. Bonds6

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

methyl 2-[2-chloro-4-(trifluoromethyl)anilino]hexanoate (PubChem CID 103250822) has the molecular formula C14H17ClF3NO2 and a molecular weight of 323.74 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-(trifluoromethyl)anilino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-(trifluoromethyl)anilino]hexanoate
PubChem CID103250822
Molecular FormulaC14H17ClF3NO2
Molecular Weight323.74 g/mol
Exact Mass323.09
IUPAC Namemethyl 2-[2-chloro-4-(trifluoromethyl)anilino]hexanoate
SMILESCCCCC(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC
InChIInChI=1S/C14H17ClF3NO2/c1-3-4-5-12(13(20)21-2)19-11-7-6-9(8-10(11)15)14(16,17)18/h6-8,12,19H,3-5H2,1-2H3
InChIKeyHKGZIEICKCFYOL-UHFFFAOYSA-N
XLogP4.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-chloro-2-fluoroanilino)hexanoate
CID 103247397
2-[2-chloro-4-(trifluoromethyl)anilino]-N-propylpropanamide
CID 63668958
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide
CID 51927564
(2S)-2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]hexanamide
CID 107143843
methyl 2-(2,5-difluoroanilino)hexanoate
CID 103232812
methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 107303971
3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid
CID 55234535
methyl 2-(4-bromo-2-chloroanilino)butanoate
CID 115352382
methyl 2-(4-fluoroanilino)hexanoate
CID 61353749
methyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate
CID 114242293
2-[2-chloro-4-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 63668275
methyl 2-(2-bromo-4-cyanoanilino)hexanoate
CID 114001969

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-(trifluoromethyl)anilino]hexanoate?
The IUPAC name of methyl 2-[2-chloro-4-(trifluoromethyl)anilino]hexanoate (CID 103250822) is methyl 2-[2-chloro-4-(trifluoromethyl)anilino]hexanoate.
What is the SMILES notation for methyl 2-[2-chloro-4-(trifluoromethyl)anilino]hexanoate?
The canonical SMILES for methyl 2-[2-chloro-4-(trifluoromethyl)anilino]hexanoate is CCCCC(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-[2-chloro-4-(trifluoromethyl)anilino]hexanoate?
The InChIKey is HKGZIEICKCFYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3NO2/c1-3-4-5-12(13(20)21-2)19-11-7-6-9(8-10(11)15)14(16,17)18/h6-8,12,19H,3-5H2,1-2H3.
What are the key properties of methyl 2-[2-chloro-4-(trifluoromethyl)anilino]hexanoate?
methyl 2-[2-chloro-4-(trifluoromethyl)anilino]hexanoate has a molecular weight of 323.74 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-(trifluoromethyl)anilino]hexanoate is sourced from PubChem (CID 103250822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).