4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid

C13H18F3N3O2 — CID 65285293

IUPAC4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid
SMILESCC(C)(CCNc1nccc(C(F)(F)F)n1)CCC(=O)O
InChIInChI=1S/C13H18F3N3O2/c1-12(2,5-3-10(20)21)6-8-18-11-17-7-4-9(19-11)13(14,15)16/h4,7H,3,5-6,8H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyJUPRNLJVGMMIIO-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.19
Rot. Bonds7

About 4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid

4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid (PubChem CID 65285293) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid
PubChem CID65285293
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid
SMILESCC(C)(CCNc1nccc(C(F)(F)F)n1)CCC(=O)O
InChIInChI=1S/C13H18F3N3O2/c1-12(2,5-3-10(20)21)6-8-18-11-17-7-4-9(19-11)13(14,15)16/h4,7H,3,5-6,8H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyJUPRNLJVGMMIIO-UHFFFAOYSA-N
XLogP3.19
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid (CID 65285293) is 4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid is CC(C)(CCNc1nccc(C(F)(F)F)n1)CCC(=O)O.
What is the InChIKey of 4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid?
The InChIKey is JUPRNLJVGMMIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-12(2,5-3-10(20)21)6-8-18-11-17-7-4-9(19-11)13(14,15)16/h4,7H,3,5-6,8H2,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of 4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid?
4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid has a molecular weight of 305.30 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 65285293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).