6-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4-methylhexanoic acid

C12H19F2N3O2 — CID 65289856

IUPAC6-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4-methylhexanoic acid
SMILESCC(CCNCc1nccn1C(F)F)CCC(=O)O
InChIInChI=1S/C12H19F2N3O2/c1-9(2-3-11(18)19)4-5-15-8-10-16-6-7-17(10)12(13)14/h6-7,9,12,15H,2-5,8H2,1H3,(H,18,19)
InChIKeyYJXZYLMDDABZBV-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.26
Rot. Bonds9

About 6-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4-methylhexanoic acid

6-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4-methylhexanoic acid (PubChem CID 65289856) has the molecular formula C12H19F2N3O2 and a molecular weight of 275.30 g/mol. Its IUPAC name is 6-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4-methylhexanoic acid
PubChem CID65289856
Molecular FormulaC12H19F2N3O2
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name6-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4-methylhexanoic acid
SMILESCC(CCNCc1nccn1C(F)F)CCC(=O)O
InChIInChI=1S/C12H19F2N3O2/c1-9(2-3-11(18)19)4-5-15-8-10-16-6-7-17(10)12(13)14/h6-7,9,12,15H,2-5,8H2,1H3,(H,18,19)
InChIKeyYJXZYLMDDABZBV-UHFFFAOYSA-N
XLogP2.26
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.26
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-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4-methylhexanoic acid?
The IUPAC name of 6-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4-methylhexanoic acid (CID 65289856) is 6-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4-methylhexanoic acid?
The canonical SMILES for 6-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4-methylhexanoic acid is CC(CCNCc1nccn1C(F)F)CCC(=O)O.
What is the InChIKey of 6-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4-methylhexanoic acid?
The InChIKey is YJXZYLMDDABZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O2/c1-9(2-3-11(18)19)4-5-15-8-10-16-6-7-17(10)12(13)14/h6-7,9,12,15H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 6-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4-methylhexanoic acid?
6-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4-methylhexanoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4-methylhexanoic acid is sourced from PubChem (CID 65289856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).