2-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoic acid;hydrochloride

C9H15ClF3NO3 — CID 174636896

IUPAC2-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoic acid;hydrochloride
SMILESCCCCC(CNC(=O)C(F)(F)F)C(=O)O.Cl
InChIInChI=1S/C9H14F3NO3.ClH/c1-2-3-4-6(7(14)15)5-13-8(16)9(10,11)12;/h6H,2-5H2,1H3,(H,13,16)(H,14,15);1H
InChIKeyGIFYNSGULQGLBV-UHFFFAOYSA-N
MW277.67 g/mol
LogP1.98
Rot. Bonds6

About 2-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoic acid;hydrochloride

2-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoic acid;hydrochloride (PubChem CID 174636896) has the molecular formula C9H15ClF3NO3 and a molecular weight of 277.67 g/mol. Its IUPAC name is 2-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoic acid;hydrochloride
PubChem CID174636896
Molecular FormulaC9H15ClF3NO3
Molecular Weight277.67 g/mol
Exact Mass277.07
IUPAC Name2-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoic acid;hydrochloride
SMILESCCCCC(CNC(=O)C(F)(F)F)C(=O)O.Cl
InChIInChI=1S/C9H14F3NO3.ClH/c1-2-3-4-6(7(14)15)5-13-8(16)9(10,11)12;/h6H,2-5H2,1H3,(H,13,16)(H,14,15);1H
InChIKeyGIFYNSGULQGLBV-UHFFFAOYSA-N
XLogP1.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 102076905
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Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoic acid;hydrochloride?
The IUPAC name of 2-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoic acid;hydrochloride (CID 174636896) is 2-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoic acid;hydrochloride.
What is the SMILES notation for 2-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoic acid;hydrochloride?
The canonical SMILES for 2-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoic acid;hydrochloride is CCCCC(CNC(=O)C(F)(F)F)C(=O)O.Cl.
What is the InChIKey of 2-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoic acid;hydrochloride?
The InChIKey is GIFYNSGULQGLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3.ClH/c1-2-3-4-6(7(14)15)5-13-8(16)9(10,11)12;/h6H,2-5H2,1H3,(H,13,16)(H,14,15);1H.
What are the key properties of 2-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoic acid;hydrochloride?
2-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoic acid;hydrochloride has a molecular weight of 277.67 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoic acid;hydrochloride is sourced from PubChem (CID 174636896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).