3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid

C15H20F3NO2 — CID 11174169

IUPAC3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid
SMILESCC(CC(C)C(N)CC(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO2/c1-9(7-10(2)13(19)8-14(20)21)11-3-5-12(6-4-11)15(16,17)18/h3-6,9-10,13H,7-8,19H2,1-2H3,(H,20,21)
InChIKeyIOPXTOIQIAYKNR-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.64
Rot. Bonds6

About 3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid

3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid (PubChem CID 11174169) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid.

Molecular Properties

Compound Name3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid
PubChem CID11174169
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid
SMILESCC(CC(C)C(N)CC(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO2/c1-9(7-10(2)13(19)8-14(20)21)11-3-5-12(6-4-11)15(16,17)18/h3-6,9-10,13H,7-8,19H2,1-2H3,(H,20,21)
InChIKeyIOPXTOIQIAYKNR-UHFFFAOYSA-N
XLogP3.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid
CID 170872841
3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221603
4-amino-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 66090940
methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate
CID 60584177
N-(2-amino-2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]butanamide
CID 119528728
3-[4-(1,1-difluorobutyl)phenyl]butanoic acid
CID 116992163
3-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119949428
3-amino-3-[4-(trifluoromethyl)phenyl]propanamide
CID 43147959
1-[(2R)-1-bromopropan-2-yl]-4-(trifluoromethyl)benzene
CID 97006533
methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate
CID 90894430
[4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 67523957
(2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 79024381

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid?
The IUPAC name of 3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid (CID 11174169) is 3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid.
What is the SMILES notation for 3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid?
The canonical SMILES for 3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid is CC(CC(C)C(N)CC(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid?
The InChIKey is IOPXTOIQIAYKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-9(7-10(2)13(19)8-14(20)21)11-3-5-12(6-4-11)15(16,17)18/h3-6,9-10,13H,7-8,19H2,1-2H3,(H,20,21).
What are the key properties of 3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid?
3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid has a molecular weight of 303.32 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid is sourced from PubChem (CID 11174169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).