2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid

C18H20F9NO2 — CID 87760666

IUPAC2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid
SMILESCC(CCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F)CC(CN)C(=O)O
InChIInChI=1S/C18H20F9NO2/c1-9(5-11(8-28)15(29)30)3-2-4-10-6-12(16(19,20)21)7-13(17(22,23)24)14(10)18(25,26)27/h6-7,9,11H,2-5,8,28H2,1H3,(H,29,30)
InChIKeyGOQHQPUWDYADMQ-UHFFFAOYSA-N
MW453.35 g/mol
LogP5.75
Rot. Bonds8

About 2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid

2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid (PubChem CID 87760666) has the molecular formula C18H20F9NO2 and a molecular weight of 453.35 g/mol. Its IUPAC name is 2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid
PubChem CID87760666
Molecular FormulaC18H20F9NO2
Molecular Weight453.35 g/mol
Exact Mass453.14
IUPAC Name2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid
SMILESCC(CCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F)CC(CN)C(=O)O
InChIInChI=1S/C18H20F9NO2/c1-9(5-11(8-28)15(29)30)3-2-4-10-6-12(16(19,20)21)7-13(17(22,23)24)14(10)18(25,26)27/h6-7,9,11H,2-5,8,28H2,1H3,(H,29,30)
InChIKeyGOQHQPUWDYADMQ-UHFFFAOYSA-N
XLogP5.75
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.35
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid
CID 87759762
2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid
CID 69266992
2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 69270720
2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87761005
2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid
CID 87760653
2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid
CID 69269674
2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid
CID 87760829
2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid
CID 87759979
2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid
CID 87760157
2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid
CID 87759668
2-(aminomethyl)-4-methyl-7-[2,3,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87759970
2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid
CID 87759817

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid?
The IUPAC name of 2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid (CID 87760666) is 2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid is CC(CCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid?
The InChIKey is GOQHQPUWDYADMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F9NO2/c1-9(5-11(8-28)15(29)30)3-2-4-10-6-12(16(19,20)21)7-13(17(22,23)24)14(10)18(25,26)27/h6-7,9,11H,2-5,8,28H2,1H3,(H,29,30).
What are the key properties of 2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid?
2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid has a molecular weight of 453.35 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid is sourced from PubChem (CID 87760666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).