2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid

C17H18F9NO2 — CID 87759668

IUPAC2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid
SMILESCC(CC(CN)C(=O)O)C(C)c1c(C(F)(F)F)ccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C17H18F9NO2/c1-7(5-9(6-27)14(28)29)8(2)12-10(15(18,19)20)3-4-11(16(21,22)23)13(12)17(24,25)26/h3-4,7-9H,5-6,27H2,1-2H3,(H,28,29)
InChIKeyVCFNLQDZLNSEEU-UHFFFAOYSA-N
MW439.32 g/mol
LogP5.53
Rot. Bonds6

About 2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid

2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid (PubChem CID 87759668) has the molecular formula C17H18F9NO2 and a molecular weight of 439.32 g/mol. Its IUPAC name is 2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid
PubChem CID87759668
Molecular FormulaC17H18F9NO2
Molecular Weight439.32 g/mol
Exact Mass439.12
IUPAC Name2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid
SMILESCC(CC(CN)C(=O)O)C(C)c1c(C(F)(F)F)ccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C17H18F9NO2/c1-7(5-9(6-27)14(28)29)8(2)12-10(15(18,19)20)3-4-11(16(21,22)23)13(12)17(24,25)26/h3-4,7-9H,5-6,27H2,1-2H3,(H,28,29)
InChIKeyVCFNLQDZLNSEEU-UHFFFAOYSA-N
XLogP5.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.32
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid
CID 11738208
2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid
CID 87760242
2-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 69266892
2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid
CID 87760462
2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 69270720
2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid
CID 87760653
2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid
CID 87759762
2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid
CID 87760666
2-[6-ethyl-2,3-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118997873
2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid
CID 87759817
2-(aminomethyl)-5-(2,4-diethoxyphenyl)-4-methylhexanoic acid
CID 69268119
2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid
CID 69267988

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid?
The IUPAC name of 2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid (CID 87759668) is 2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid is CC(CC(CN)C(=O)O)C(C)c1c(C(F)(F)F)ccc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid?
The InChIKey is VCFNLQDZLNSEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F9NO2/c1-7(5-9(6-27)14(28)29)8(2)12-10(15(18,19)20)3-4-11(16(21,22)23)13(12)17(24,25)26/h3-4,7-9H,5-6,27H2,1-2H3,(H,28,29).
What are the key properties of 2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid?
2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid has a molecular weight of 439.32 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid is sourced from PubChem (CID 87759668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).