2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid

C16H19F6NO4 — CID 87760462

IUPAC2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid
SMILESCC(CC(CN)C(=O)O)C(C)c1cc(OC(F)(F)F)cc(OC(F)(F)F)c1
InChIInChI=1S/C16H19F6NO4/c1-8(3-11(7-23)14(24)25)9(2)10-4-12(26-15(17,18)19)6-13(5-10)27-16(20,21)22/h4-6,8-9,11H,3,7,23H2,1-2H3,(H,24,25)
InChIKeyJTMZXLPUOCJFMO-UHFFFAOYSA-N
MW403.32 g/mol
LogP4.27
Rot. Bonds8

About 2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid

2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid (PubChem CID 87760462) has the molecular formula C16H19F6NO4 and a molecular weight of 403.32 g/mol. Its IUPAC name is 2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid
PubChem CID87760462
Molecular FormulaC16H19F6NO4
Molecular Weight403.32 g/mol
Exact Mass403.12
IUPAC Name2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid
SMILESCC(CC(CN)C(=O)O)C(C)c1cc(OC(F)(F)F)cc(OC(F)(F)F)c1
InChIInChI=1S/C16H19F6NO4/c1-8(3-11(7-23)14(24)25)9(2)10-4-12(26-15(17,18)19)6-13(5-10)27-16(20,21)22/h4-6,8-9,11H,3,7,23H2,1-2H3,(H,24,25)
InChIKeyJTMZXLPUOCJFMO-UHFFFAOYSA-N
XLogP4.27
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid
CID 87760722
2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87761005
2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid
CID 69268098
2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid
CID 69267988
2-(aminomethyl)-5-(2,4-diethoxyphenyl)-4-methylhexanoic acid
CID 69268119
2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid
CID 151295570
2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid
CID 69268164
2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116598012
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
2-(aminomethyl)-4-methyl-7-[2,3,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87759970
2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid
CID 174512632
2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 135740671

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid?
The IUPAC name of 2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid (CID 87760462) is 2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid?
The canonical SMILES for 2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid is CC(CC(CN)C(=O)O)C(C)c1cc(OC(F)(F)F)cc(OC(F)(F)F)c1.
What is the InChIKey of 2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid?
The InChIKey is JTMZXLPUOCJFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6NO4/c1-8(3-11(7-23)14(24)25)9(2)10-4-12(26-15(17,18)19)6-13(5-10)27-16(20,21)22/h4-6,8-9,11H,3,7,23H2,1-2H3,(H,24,25).
What are the key properties of 2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid?
2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid has a molecular weight of 403.32 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid is sourced from PubChem (CID 87760462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).