2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid

C18H23F6NO2 — CID 87759817

IUPAC2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid
SMILESCCC(CCCc1ccc(C(F)(F)F)c(C(F)(F)F)c1)CC(CN)C(=O)O
InChIInChI=1S/C18H23F6NO2/c1-2-11(8-13(10-25)16(26)27)4-3-5-12-6-7-14(17(19,20)21)15(9-12)18(22,23)24/h6-7,9,11,13H,2-5,8,10,25H2,1H3,(H,26,27)
InChIKeyKWRCNNXGSATECI-UHFFFAOYSA-N
MW399.38 g/mol
LogP5.12
Rot. Bonds9

About 2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid

2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid (PubChem CID 87759817) has the molecular formula C18H23F6NO2 and a molecular weight of 399.38 g/mol. Its IUPAC name is 2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid
PubChem CID87759817
Molecular FormulaC18H23F6NO2
Molecular Weight399.38 g/mol
Exact Mass399.16
IUPAC Name2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid
SMILESCCC(CCCc1ccc(C(F)(F)F)c(C(F)(F)F)c1)CC(CN)C(=O)O
InChIInChI=1S/C18H23F6NO2/c1-2-11(8-13(10-25)16(26)27)4-3-5-12-6-7-14(17(19,20)21)15(9-12)18(22,23)24/h6-7,9,11,13H,2-5,8,10,25H2,1H3,(H,26,27)
InChIKeyKWRCNNXGSATECI-UHFFFAOYSA-N
XLogP5.12
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.38
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(aminomethyl)-7-(4-chlorophenyl)-4-ethylheptanoic acid
CID 69268919
2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid
CID 69269231
2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 69267994
2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid
CID 69269319
2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid
CID 69267514
2-(aminomethyl)-4-ethyl-6-(4-fluorophenyl)hexanoic acid
CID 69269638
2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid
CID 87760653
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-(4-hydroxyphenyl)hexanoic acid
CID 69268566
2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid
CID 69267130
2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid
CID 87760722

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid?
The IUPAC name of 2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid (CID 87759817) is 2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid.
What is the SMILES notation for 2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid?
The canonical SMILES for 2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid is CCC(CCCc1ccc(C(F)(F)F)c(C(F)(F)F)c1)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid?
The InChIKey is KWRCNNXGSATECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F6NO2/c1-2-11(8-13(10-25)16(26)27)4-3-5-12-6-7-14(17(19,20)21)15(9-12)18(22,23)24/h6-7,9,11,13H,2-5,8,10,25H2,1H3,(H,26,27).
What are the key properties of 2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid?
2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid has a molecular weight of 399.38 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid is sourced from PubChem (CID 87759817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).