7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid

C12H16F3N3O2 — CID 62032064

IUPAC7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)9-6-8-17-11(18-9)16-7-4-2-1-3-5-10(19)20/h6,8H,1-5,7H2,(H,19,20)(H,16,17,18)
InChIKeyGRRCEVDGIGSTDX-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.94
Rot. Bonds8

About 7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid

7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid (PubChem CID 62032064) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid
PubChem CID62032064
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)9-6-8-17-11(18-9)16-7-4-2-1-3-5-10(19)20/h6,8H,1-5,7H2,(H,19,20)(H,16,17,18)
InChIKeyGRRCEVDGIGSTDX-UHFFFAOYSA-N
XLogP2.94
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.94
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 7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid?
The IUPAC name of 7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid (CID 62032064) is 7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid.
What is the SMILES notation for 7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid?
The canonical SMILES for 7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid is O=C(O)CCCCCCNc1nccc(C(F)(F)F)n1.
What is the InChIKey of 7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid?
The InChIKey is GRRCEVDGIGSTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c13-12(14,15)9-6-8-17-11(18-9)16-7-4-2-1-3-5-10(19)20/h6,8H,1-5,7H2,(H,19,20)(H,16,17,18).
What are the key properties of 7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid?
7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid has a molecular weight of 291.27 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid is sourced from PubChem (CID 62032064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).