2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid

C16H19F6NO2 — CID 87759762

IUPAC2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid
SMILESCC(CCc1cc(C(F)(F)F)ccc1C(F)(F)F)CC(CN)C(=O)O
InChIInChI=1S/C16H19F6NO2/c1-9(6-11(8-23)14(24)25)2-3-10-7-12(15(17,18)19)4-5-13(10)16(20,21)22/h4-5,7,9,11H,2-3,6,8,23H2,1H3,(H,24,25)
InChIKeyMOSVFTXUAIHCIB-UHFFFAOYSA-N
MW371.32 g/mol
LogP4.34
Rot. Bonds7

About 2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid

2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid (PubChem CID 87759762) has the molecular formula C16H19F6NO2 and a molecular weight of 371.32 g/mol. Its IUPAC name is 2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid
PubChem CID87759762
Molecular FormulaC16H19F6NO2
Molecular Weight371.32 g/mol
Exact Mass371.13
IUPAC Name2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid
SMILESCC(CCc1cc(C(F)(F)F)ccc1C(F)(F)F)CC(CN)C(=O)O
InChIInChI=1S/C16H19F6NO2/c1-9(6-11(8-23)14(24)25)2-3-10-7-12(15(17,18)19)4-5-13(10)16(20,21)22/h4-5,7,9,11H,2-3,6,8,23H2,1H3,(H,24,25)
InChIKeyMOSVFTXUAIHCIB-UHFFFAOYSA-N
XLogP4.34
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid
CID 87760666
2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 69270720
2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid
CID 87760829
2-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 69266892
2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid
CID 87759979
2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid
CID 87759817
2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid
CID 69266992
2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 69267994
2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid
CID 69269511
2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid
CID 87759668
2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87761005
2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid
CID 11738208

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid?
The IUPAC name of 2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid (CID 87759762) is 2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid?
The canonical SMILES for 2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid is CC(CCc1cc(C(F)(F)F)ccc1C(F)(F)F)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid?
The InChIKey is MOSVFTXUAIHCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6NO2/c1-9(6-11(8-23)14(24)25)2-3-10-7-12(15(17,18)19)4-5-13(10)16(20,21)22/h4-5,7,9,11H,2-3,6,8,23H2,1H3,(H,24,25).
What are the key properties of 2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid?
2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid has a molecular weight of 371.32 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid is sourced from PubChem (CID 87759762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).