2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid

C17H21F6NO4 — CID 87760722

IUPAC2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid
SMILESCCC(CCc1cc(OC(F)(F)F)cc(OC(F)(F)F)c1)CC(CN)C(=O)O
InChIInChI=1S/C17H21F6NO4/c1-2-10(5-12(9-24)15(25)26)3-4-11-6-13(27-16(18,19)20)8-14(7-11)28-17(21,22)23/h6-8,10,12H,2-5,9,24H2,1H3,(H,25,26)
InChIKeyVQJJPVNNQLZSHU-UHFFFAOYSA-N
MW417.35 g/mol
LogP4.49
Rot. Bonds10

About 2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid

2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid (PubChem CID 87760722) has the molecular formula C17H21F6NO4 and a molecular weight of 417.35 g/mol. Its IUPAC name is 2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid
PubChem CID87760722
Molecular FormulaC17H21F6NO4
Molecular Weight417.35 g/mol
Exact Mass417.14
IUPAC Name2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid
SMILESCCC(CCc1cc(OC(F)(F)F)cc(OC(F)(F)F)c1)CC(CN)C(=O)O
InChIInChI=1S/C17H21F6NO4/c1-2-10(5-12(9-24)15(25)26)3-4-11-6-13(27-16(18,19)20)8-14(7-11)28-17(21,22)23/h6-8,10,12H,2-5,9,24H2,1H3,(H,25,26)
InChIKeyVQJJPVNNQLZSHU-UHFFFAOYSA-N
XLogP4.49
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid
CID 69268098
2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid
CID 69268808
2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 69267994
2-(aminomethyl)-4-ethyl-6-(4-fluorophenyl)hexanoic acid
CID 69269638
2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid
CID 69269319
2-(aminomethyl)-4-ethyl-6-(4-hydroxyphenyl)hexanoic acid
CID 69268566
2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid
CID 69267514
2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid
CID 87760462
2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid
CID 87759817
2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid
CID 69267130
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

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid?
The IUPAC name of 2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid (CID 87760722) is 2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid?
The canonical SMILES for 2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid is CCC(CCc1cc(OC(F)(F)F)cc(OC(F)(F)F)c1)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid?
The InChIKey is VQJJPVNNQLZSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F6NO4/c1-2-10(5-12(9-24)15(25)26)3-4-11-6-13(27-16(18,19)20)8-14(7-11)28-17(21,22)23/h6-8,10,12H,2-5,9,24H2,1H3,(H,25,26).
What are the key properties of 2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid?
2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid has a molecular weight of 417.35 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid is sourced from PubChem (CID 87760722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).