4-fluoro-4-[(2-methylimidazol-1-yl)methyl]azepane

C11H18FN3 — CID 84678613

IUPAC4-fluoro-4-[(2-methylimidazol-1-yl)methyl]azepane
SMILESCc1nccn1CC1(F)CCCNCC1
InChIInChI=1S/C11H18FN3/c1-10-14-7-8-15(10)9-11(12)3-2-5-13-6-4-11/h7-8,13H,2-6,9H2,1H3
InChIKeyRSRMEZSFEQJTGQ-UHFFFAOYSA-N
MW211.28 g/mol
LogP1.67
Rot. Bonds2

About 4-fluoro-4-[(2-methylimidazol-1-yl)methyl]azepane

4-fluoro-4-[(2-methylimidazol-1-yl)methyl]azepane (PubChem CID 84678613) has the molecular formula C11H18FN3 and a molecular weight of 211.28 g/mol. Its IUPAC name is 4-fluoro-4-[(2-methylimidazol-1-yl)methyl]azepane.

Molecular Properties

Compound Name4-fluoro-4-[(2-methylimidazol-1-yl)methyl]azepane
PubChem CID84678613
Molecular FormulaC11H18FN3
Molecular Weight211.28 g/mol
Exact Mass211.15
IUPAC Name4-fluoro-4-[(2-methylimidazol-1-yl)methyl]azepane
SMILESCc1nccn1CC1(F)CCCNCC1
InChIInChI=1S/C11H18FN3/c1-10-14-7-8-15(10)9-11(12)3-2-5-13-6-4-11/h7-8,13H,2-6,9H2,1H3
InChIKeyRSRMEZSFEQJTGQ-UHFFFAOYSA-N
XLogP1.67
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[(2-methylimidazol-1-yl)methyl]azepane?
The IUPAC name of 4-fluoro-4-[(2-methylimidazol-1-yl)methyl]azepane (CID 84678613) is 4-fluoro-4-[(2-methylimidazol-1-yl)methyl]azepane.
What is the SMILES notation for 4-fluoro-4-[(2-methylimidazol-1-yl)methyl]azepane?
The canonical SMILES for 4-fluoro-4-[(2-methylimidazol-1-yl)methyl]azepane is Cc1nccn1CC1(F)CCCNCC1.
What is the InChIKey of 4-fluoro-4-[(2-methylimidazol-1-yl)methyl]azepane?
The InChIKey is RSRMEZSFEQJTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN3/c1-10-14-7-8-15(10)9-11(12)3-2-5-13-6-4-11/h7-8,13H,2-6,9H2,1H3.
What are the key properties of 4-fluoro-4-[(2-methylimidazol-1-yl)methyl]azepane?
4-fluoro-4-[(2-methylimidazol-1-yl)methyl]azepane has a molecular weight of 211.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[(2-methylimidazol-1-yl)methyl]azepane is sourced from PubChem (CID 84678613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).