2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid

C15H20F3NO3 — CID 151295570

IUPAC2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid
SMILESCC(CC(C)(N)C(=O)O)C(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H20F3NO3/c1-9(8-14(3,19)13(20)21)10(2)11-5-4-6-12(7-11)22-15(16,17)18/h4-7,9-10H,8,19H2,1-3H3,(H,20,21)
InChIKeyOBIJMWBOJBEPKD-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.52
Rot. Bonds6

About 2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid

2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid (PubChem CID 151295570) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid
PubChem CID151295570
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Name2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid
SMILESCC(CC(C)(N)C(=O)O)C(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H20F3NO3/c1-9(8-14(3,19)13(20)21)10(2)11-5-4-6-12(7-11)22-15(16,17)18/h4-7,9-10H,8,19H2,1-3H3,(H,20,21)
InChIKeyOBIJMWBOJBEPKD-UHFFFAOYSA-N
XLogP3.52
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
N-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 81012434
2-amino-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 107104709
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
2-amino-5-(4-fluorophenyl)-2,4-dimethylhexanoic acid
CID 151716551
2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid
CID 174512632
(3S)-3-[3-(trifluoromethoxy)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]methyl]butanamide
CID 153423675
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 107105204
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801

Frequently Asked Questions

What is the IUPAC name of 2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid?
The IUPAC name of 2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid (CID 151295570) is 2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid.
What is the SMILES notation for 2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid?
The canonical SMILES for 2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid is CC(CC(C)(N)C(=O)O)C(C)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid?
The InChIKey is OBIJMWBOJBEPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-9(8-14(3,19)13(20)21)10(2)11-5-4-6-12(7-11)22-15(16,17)18/h4-7,9-10H,8,19H2,1-3H3,(H,20,21).
What are the key properties of 2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid?
2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid has a molecular weight of 319.32 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid is sourced from PubChem (CID 151295570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).