2,2-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid;2,2,2-trifluoroacetic acid

C17H30F3NO4 — CID 166238775

IUPAC2,2-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC1CC(NCCC(C)(C)C(=O)O)CC(C)(C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H29NO2.C2HF3O2/c1-11-8-12(10-14(2,3)9-11)16-7-6-15(4,5)13(17)18;3-2(4,5)1(6)7/h11-12,16H,6-10H2,1-5H3,(H,17,18);(H,6,7)
InChIKeyVBMCONVQYNTQIX-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.92
Rot. Bonds5

About 2,2-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid;2,2,2-trifluoroacetic acid

2,2-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166238775) has the molecular formula C17H30F3NO4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166238775
Molecular FormulaC17H30F3NO4
Molecular Weight369.42 g/mol
Exact Mass369.21
IUPAC Name2,2-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC1CC(NCCC(C)(C)C(=O)O)CC(C)(C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H29NO2.C2HF3O2/c1-11-8-12(10-14(2,3)9-11)16-7-6-15(4,5)13(17)18;3-2(4,5)1(6)7/h11-12,16H,6-10H2,1-5H3,(H,17,18);(H,6,7)
InChIKeyVBMCONVQYNTQIX-UHFFFAOYSA-N
XLogP3.92
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,2-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid;2,2,2-trifluoroacetic acid (CID 166238775) is 2,2-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,2-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,2-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid;2,2,2-trifluoroacetic acid is CC1CC(NCCC(C)(C)C(=O)O)CC(C)(C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VBMCONVQYNTQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2.C2HF3O2/c1-11-8-12(10-14(2,3)9-11)16-7-6-15(4,5)13(17)18;3-2(4,5)1(6)7/h11-12,16H,6-10H2,1-5H3,(H,17,18);(H,6,7).
What are the key properties of 2,2-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
2,2-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 369.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166238775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).