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

C17H21F6NO2 — CID 87760653

IUPAC2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid
SMILESCCC(CCc1cccc(C(F)(F)F)c1C(F)(F)F)CC(CN)C(=O)O
InChIInChI=1S/C17H21F6NO2/c1-2-10(8-12(9-24)15(25)26)6-7-11-4-3-5-13(16(18,19)20)14(11)17(21,22)23/h3-5,10,12H,2,6-9,24H2,1H3,(H,25,26)
InChIKeyUOBKLNURBGZGPB-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.73
Rot. Bonds8

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

2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid (PubChem CID 87760653) has the molecular formula C17H21F6NO2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid
PubChem CID87760653
Molecular FormulaC17H21F6NO2
Molecular Weight385.35 g/mol
Exact Mass385.15
IUPAC Name2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid
SMILESCCC(CCc1cccc(C(F)(F)F)c1C(F)(F)F)CC(CN)C(=O)O
InChIInChI=1S/C17H21F6NO2/c1-2-10(8-12(9-24)15(25)26)6-7-11-4-3-5-13(16(18,19)20)14(11)17(21,22)23/h3-5,10,12H,2,6-9,24H2,1H3,(H,25,26)
InChIKeyUOBKLNURBGZGPB-UHFFFAOYSA-N
XLogP4.73
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid
CID 87759817
2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid
CID 69269632
2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid
CID 69268098
2-(aminomethyl)-4-ethyl-6-(4-hydroxyphenyl)hexanoic acid
CID 69268566
2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 69270720
2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid
CID 69269319
2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid
CID 87760722
2-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 69266892
2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid
CID 69267514
2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid
CID 69270674

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid?
The IUPAC name of 2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid (CID 87760653) is 2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid?
The canonical SMILES for 2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid is CCC(CCc1cccc(C(F)(F)F)c1C(F)(F)F)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid?
The InChIKey is UOBKLNURBGZGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F6NO2/c1-2-10(8-12(9-24)15(25)26)6-7-11-4-3-5-13(16(18,19)20)14(11)17(21,22)23/h3-5,10,12H,2,6-9,24H2,1H3,(H,25,26).
What are the key properties of 2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid?
2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid has a molecular weight of 385.35 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid is sourced from PubChem (CID 87760653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).