2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid

C18H20F9NO5 — CID 87761005

IUPAC2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid
SMILESCC(CCCc1c(OC(F)(F)F)cc(OC(F)(F)F)cc1OC(F)(F)F)CC(CN)C(=O)O
InChIInChI=1S/C18H20F9NO5/c1-9(5-10(8-28)15(29)30)3-2-4-12-13(32-17(22,23)24)6-11(31-16(19,20)21)7-14(12)33-18(25,26)27/h6-7,9-10H,2-5,8,28H2,1H3,(H,29,30)
InChIKeyHUVBNRKVGDNRNS-UHFFFAOYSA-N
MW501.34 g/mol
LogP5.39
Rot. Bonds11

About 2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid

2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid (PubChem CID 87761005) has the molecular formula C18H20F9NO5 and a molecular weight of 501.34 g/mol. Its IUPAC name is 2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid
PubChem CID87761005
Molecular FormulaC18H20F9NO5
Molecular Weight501.34 g/mol
Exact Mass501.12
IUPAC Name2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid
SMILESCC(CCCc1c(OC(F)(F)F)cc(OC(F)(F)F)cc1OC(F)(F)F)CC(CN)C(=O)O
InChIInChI=1S/C18H20F9NO5/c1-9(5-10(8-28)15(29)30)3-2-4-12-13(32-17(22,23)24)6-11(31-16(19,20)21)7-14(12)33-18(25,26)27/h6-7,9-10H,2-5,8,28H2,1H3,(H,29,30)
InChIKeyHUVBNRKVGDNRNS-UHFFFAOYSA-N
XLogP5.39
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.34
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-4-methyl-7-[2,3,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87759970
2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid
CID 69268091
2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid
CID 87760462
2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid
CID 87760722
2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid
CID 87760157
2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid
CID 87759979
2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid
CID 87760666
2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid
CID 69268098
2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid
CID 69266992
2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid
CID 87760829
2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid
CID 69269511
2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid
CID 87759762

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid?
The IUPAC name of 2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid (CID 87761005) is 2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid is CC(CCCc1c(OC(F)(F)F)cc(OC(F)(F)F)cc1OC(F)(F)F)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid?
The InChIKey is HUVBNRKVGDNRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F9NO5/c1-9(5-10(8-28)15(29)30)3-2-4-12-13(32-17(22,23)24)6-11(31-16(19,20)21)7-14(12)33-18(25,26)27/h6-7,9-10H,2-5,8,28H2,1H3,(H,29,30).
What are the key properties of 2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid?
2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid has a molecular weight of 501.34 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid is sourced from PubChem (CID 87761005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).