2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid

C16H22F3NO2 — CID 69267994

IUPAC2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid
SMILESCCC(CCc1cccc(C(F)(F)F)c1)CC(CN)C(=O)O
InChIInChI=1S/C16H22F3NO2/c1-2-11(8-13(10-20)15(21)22)6-7-12-4-3-5-14(9-12)16(17,18)19/h3-5,9,11,13H,2,6-8,10,20H2,1H3,(H,21,22)
InChIKeyJDUIZEFNDNYBTL-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.71
Rot. Bonds8

About 2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid

2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid (PubChem CID 69267994) has the molecular formula C16H22F3NO2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid
PubChem CID69267994
Molecular FormulaC16H22F3NO2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid
SMILESCCC(CCc1cccc(C(F)(F)F)c1)CC(CN)C(=O)O
InChIInChI=1S/C16H22F3NO2/c1-2-11(8-13(10-20)15(21)22)6-7-12-4-3-5-14(9-12)16(17,18)19/h3-5,9,11,13H,2,6-8,10,20H2,1H3,(H,21,22)
InChIKeyJDUIZEFNDNYBTL-UHFFFAOYSA-N
XLogP3.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid
CID 69269319
2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid
CID 87759817
2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid
CID 69269231
2-(aminomethyl)-4-ethyl-6-(4-fluorophenyl)hexanoic acid
CID 69269638
2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid
CID 69268098
2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid
CID 87760722
3-(aminomethyl)-5-[3-(trifluoromethyl)phenyl]pentan-1-ol;hydrochloride
CID 174355775
2-(aminomethyl)-4-ethyl-6-(4-hydroxyphenyl)hexanoic acid
CID 69268566
2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid
CID 69267130
2-(aminomethyl)-7-(3-chlorophenyl)-5-ethylheptanoic acid
CID 69269987
6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 104681546
4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one
CID 82920013

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid?
The IUPAC name of 2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid (CID 69267994) is 2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid is CCC(CCc1cccc(C(F)(F)F)c1)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid?
The InChIKey is JDUIZEFNDNYBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO2/c1-2-11(8-13(10-20)15(21)22)6-7-12-4-3-5-14(9-12)16(17,18)19/h3-5,9,11,13H,2,6-8,10,20H2,1H3,(H,21,22).
What are the key properties of 2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid?
2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid has a molecular weight of 317.35 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid is sourced from PubChem (CID 69267994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).