2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid

C15H21F2NO2 — CID 69269319

IUPAC2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid
SMILESCCC(CCc1ccc(F)c(F)c1)CC(CN)C(=O)O
InChIInChI=1S/C15H21F2NO2/c1-2-10(7-12(9-18)15(19)20)3-4-11-5-6-13(16)14(17)8-11/h5-6,8,10,12H,2-4,7,9,18H2,1H3,(H,19,20)
InChIKeyOJFTVLHMRQOFIH-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.97
Rot. Bonds8

About 2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid

2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid (PubChem CID 69269319) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid
PubChem CID69269319
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC Name2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid
SMILESCCC(CCc1ccc(F)c(F)c1)CC(CN)C(=O)O
InChIInChI=1S/C15H21F2NO2/c1-2-10(7-12(9-18)15(19)20)3-4-11-5-6-13(16)14(17)8-11/h5-6,8,10,12H,2-4,7,9,18H2,1H3,(H,19,20)
InChIKeyOJFTVLHMRQOFIH-UHFFFAOYSA-N
XLogP2.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-4-ethyl-6-(4-fluorophenyl)hexanoic acid
CID 69269638
2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid
CID 69267514
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-(4-chlorophenyl)-4-ethylheptanoic acid
CID 69268919
2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 69267994
2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid
CID 69268098
2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid
CID 87759817
2-(aminomethyl)-N-[2-(3,4-difluorophenyl)ethyl]butanamide
CID 115187053
2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid
CID 87760722
2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid
CID 69269231
2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid
CID 69269632

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid?
The IUPAC name of 2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid (CID 69269319) is 2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid?
The canonical SMILES for 2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid is CCC(CCc1ccc(F)c(F)c1)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid?
The InChIKey is OJFTVLHMRQOFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2/c1-2-10(7-12(9-18)15(19)20)3-4-11-5-6-13(16)14(17)8-11/h5-6,8,10,12H,2-4,7,9,18H2,1H3,(H,19,20).
What are the key properties of 2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid?
2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid has a molecular weight of 285.33 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid is sourced from PubChem (CID 69269319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).