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

C11H14F3N3O2 — CID 62032418

IUPAC6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid
SMILESO=C(O)CCCCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2/c12-11(13,14)8-5-7-16-10(17-8)15-6-3-1-2-4-9(18)19/h5,7H,1-4,6H2,(H,18,19)(H,15,16,17)
InChIKeyRBBNIHLQXHDUGX-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.55
Rot. Bonds7

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

6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid (PubChem CID 62032418) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid
PubChem CID62032418
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid
SMILESO=C(O)CCCCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2/c12-11(13,14)8-5-7-16-10(17-8)15-6-3-1-2-4-9(18)19/h5,7H,1-4,6H2,(H,18,19)(H,15,16,17)
InChIKeyRBBNIHLQXHDUGX-UHFFFAOYSA-N
XLogP2.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid?
The IUPAC name of 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid (CID 62032418) is 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid is O=C(O)CCCCCNc1nccc(C(F)(F)F)n1.
What is the InChIKey of 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid?
The InChIKey is RBBNIHLQXHDUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c12-11(13,14)8-5-7-16-10(17-8)15-6-3-1-2-4-9(18)19/h5,7H,1-4,6H2,(H,18,19)(H,15,16,17).
What are the key properties of 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid?
6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid has a molecular weight of 277.25 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 62032418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).