2-(aminomethyl)-3-methyl-2-[2-(trifluoromethoxy)ethyl]butanoic acid

C9H16F3NO3 — CID 106488477

IUPAC2-(aminomethyl)-3-methyl-2-[2-(trifluoromethoxy)ethyl]butanoic acid
SMILESCC(C)C(CN)(CCOC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO3/c1-6(2)8(5-13,7(14)15)3-4-16-9(10,11)12/h6H,3-5,13H2,1-2H3,(H,14,15)
InChIKeyWCSSIPVJBRTOBZ-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.60
Rot. Bonds6

About 2-(aminomethyl)-3-methyl-2-[2-(trifluoromethoxy)ethyl]butanoic acid

2-(aminomethyl)-3-methyl-2-[2-(trifluoromethoxy)ethyl]butanoic acid (PubChem CID 106488477) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-2-[2-(trifluoromethoxy)ethyl]butanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-2-[2-(trifluoromethoxy)ethyl]butanoic acid
PubChem CID106488477
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name2-(aminomethyl)-3-methyl-2-[2-(trifluoromethoxy)ethyl]butanoic acid
SMILESCC(C)C(CN)(CCOC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO3/c1-6(2)8(5-13,7(14)15)3-4-16-9(10,11)12/h6H,3-5,13H2,1-2H3,(H,14,15)
InChIKeyWCSSIPVJBRTOBZ-UHFFFAOYSA-N
XLogP1.60
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-5,5,5-trifluoro-2-propan-2-ylpentanoic acid
CID 106488526
2-(aminomethyl)-2-propan-2-ylhexanoic acid
CID 106488461
2-(aminomethyl)-6-phenyl-2-propan-2-ylhexanoic acid
CID 106488438
2-(aminomethyl)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoic acid
CID 106488505
2-(aminomethyl)-4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 106488527
2-(aminomethyl)-3-methyl-2-[(2-methyltetrazol-5-yl)methyl]butanoic acid
CID 107067051
2,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]butanoic acid
CID 112590814
(2S)-2-amino-2-(2-fluoroethyl)-3-methylbutanoic acid
CID 125427224
ethyl 2-(aminomethyl)-2-[2-(3-methoxypropoxy)ethyl]-3-methylbutanoate
CID 106488716
2-(aminomethyl)-3-ethyl-2-(2-methylpropyl)pentanoic acid
CID 106488970
2-(aminomethyl)-3-methyl-2-(2-methylpropyl)pentanoic acid
CID 106489127
2-(trifluoromethoxy)ethylurea
CID 131225743

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-2-[2-(trifluoromethoxy)ethyl]butanoic acid?
The IUPAC name of 2-(aminomethyl)-3-methyl-2-[2-(trifluoromethoxy)ethyl]butanoic acid (CID 106488477) is 2-(aminomethyl)-3-methyl-2-[2-(trifluoromethoxy)ethyl]butanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-2-[2-(trifluoromethoxy)ethyl]butanoic acid?
The canonical SMILES for 2-(aminomethyl)-3-methyl-2-[2-(trifluoromethoxy)ethyl]butanoic acid is CC(C)C(CN)(CCOC(F)(F)F)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-3-methyl-2-[2-(trifluoromethoxy)ethyl]butanoic acid?
The InChIKey is WCSSIPVJBRTOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-6(2)8(5-13,7(14)15)3-4-16-9(10,11)12/h6H,3-5,13H2,1-2H3,(H,14,15).
What are the key properties of 2-(aminomethyl)-3-methyl-2-[2-(trifluoromethoxy)ethyl]butanoic acid?
2-(aminomethyl)-3-methyl-2-[2-(trifluoromethoxy)ethyl]butanoic acid has a molecular weight of 243.22 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-2-[2-(trifluoromethoxy)ethyl]butanoic acid is sourced from PubChem (CID 106488477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).