1-[2-(3-methylbutoxy)ethyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine

C14H22F3N3O — CID 64856806

IUPAC1-[2-(3-methylbutoxy)ethyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESCC(C)CCOCCn1c(C(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C14H22F3N3O/c1-10(2)4-7-21-8-6-20-12-3-5-18-9-11(12)19-13(20)14(15,16)17/h10,18H,3-9H2,1-2H3
InChIKeyMZKZISOPNYCRQE-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.61
Rot. Bonds6

About 1-[2-(3-methylbutoxy)ethyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine

1-[2-(3-methylbutoxy)ethyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine (PubChem CID 64856806) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is 1-[2-(3-methylbutoxy)ethyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine.

Molecular Properties

Compound Name1-[2-(3-methylbutoxy)ethyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
PubChem CID64856806
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC Name1-[2-(3-methylbutoxy)ethyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESCC(C)CCOCCn1c(C(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C14H22F3N3O/c1-10(2)4-7-21-8-6-20-12-3-5-18-9-11(12)19-13(20)14(15,16)17/h10,18H,3-9H2,1-2H3
InChIKeyMZKZISOPNYCRQE-UHFFFAOYSA-N
XLogP2.61
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
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 1-[2-(3-methylbutoxy)ethyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine?
The IUPAC name of 1-[2-(3-methylbutoxy)ethyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine (CID 64856806) is 1-[2-(3-methylbutoxy)ethyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine.
What is the SMILES notation for 1-[2-(3-methylbutoxy)ethyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine?
The canonical SMILES for 1-[2-(3-methylbutoxy)ethyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine is CC(C)CCOCCn1c(C(F)(F)F)nc2c1CCNC2.
What is the InChIKey of 1-[2-(3-methylbutoxy)ethyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine?
The InChIKey is MZKZISOPNYCRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O/c1-10(2)4-7-21-8-6-20-12-3-5-18-9-11(12)19-13(20)14(15,16)17/h10,18H,3-9H2,1-2H3.
What are the key properties of 1-[2-(3-methylbutoxy)ethyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine?
1-[2-(3-methylbutoxy)ethyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine has a molecular weight of 305.34 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutoxy)ethyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine is sourced from PubChem (CID 64856806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).