methyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate

C15H20F3NO2 — CID 174512917

IUPACmethyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate
SMILESCOC(=O)C(N)CCC(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO2/c1-10(3-8-13(19)14(20)21-2)9-11-4-6-12(7-5-11)15(16,17)18/h4-7,10,13H,3,8-9,19H2,1-2H3
InChIKeyIELYVFXUKXGDDD-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.16
Rot. Bonds6

About methyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate

methyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate (PubChem CID 174512917) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate.

Molecular Properties

Compound Namemethyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate
PubChem CID174512917
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Namemethyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate
SMILESCOC(=O)C(N)CCC(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO2/c1-10(3-8-13(19)14(20)21-2)9-11-4-6-12(7-5-11)15(16,17)18/h4-7,10,13H,3,8-9,19H2,1-2H3
InChIKeyIELYVFXUKXGDDD-UHFFFAOYSA-N
XLogP3.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-6-(3-chlorophenyl)-5-methylhexanoate
CID 174512826
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
N-(3-aminobutyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 119495884
methyl 2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60700981
methyl 2-amino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoate
CID 170883578
(2R)-2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 122038148
(2S)-2-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 119294899
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
(2R)-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-2-amine
CID 66767433
methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate
CID 90894430
methyl 2-amino-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanoate
CID 170884286
3-ethoxy-1-[4-(trifluoromethyl)phenyl]butan-2-amine
CID 64541975

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate?
The IUPAC name of methyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate (CID 174512917) is methyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate.
What is the SMILES notation for methyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate?
The canonical SMILES for methyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate is COC(=O)C(N)CCC(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate?
The InChIKey is IELYVFXUKXGDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-10(3-8-13(19)14(20)21-2)9-11-4-6-12(7-5-11)15(16,17)18/h4-7,10,13H,3,8-9,19H2,1-2H3.
What are the key properties of methyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate?
methyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate has a molecular weight of 303.32 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate is sourced from PubChem (CID 174512917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).