4-fluoro-4-pentan-2-ylazepane

C11H22FN — CID 107889797

IUPAC4-fluoro-4-pentan-2-ylazepane
SMILESCCCC(C)C1(F)CCCNCC1
InChIInChI=1S/C11H22FN/c1-3-5-10(2)11(12)6-4-8-13-9-7-11/h10,13H,3-9H2,1-2H3
InChIKeyVEWNAHBLNFCNMR-UHFFFAOYSA-N
MW187.30 g/mol
LogP2.90
Rot. Bonds3

About 4-fluoro-4-pentan-2-ylazepane

4-fluoro-4-pentan-2-ylazepane (PubChem CID 107889797) has the molecular formula C11H22FN and a molecular weight of 187.30 g/mol. Its IUPAC name is 4-fluoro-4-pentan-2-ylazepane.

Molecular Properties

Compound Name4-fluoro-4-pentan-2-ylazepane
PubChem CID107889797
Molecular FormulaC11H22FN
Molecular Weight187.30 g/mol
Exact Mass187.17
IUPAC Name4-fluoro-4-pentan-2-ylazepane
SMILESCCCC(C)C1(F)CCCNCC1
InChIInChI=1S/C11H22FN/c1-3-5-10(2)11(12)6-4-8-13-9-7-11/h10,13H,3-9H2,1-2H3
InChIKeyVEWNAHBLNFCNMR-UHFFFAOYSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-pentan-2-ylazepane?
The IUPAC name of 4-fluoro-4-pentan-2-ylazepane (CID 107889797) is 4-fluoro-4-pentan-2-ylazepane.
What is the SMILES notation for 4-fluoro-4-pentan-2-ylazepane?
The canonical SMILES for 4-fluoro-4-pentan-2-ylazepane is CCCC(C)C1(F)CCCNCC1.
What is the InChIKey of 4-fluoro-4-pentan-2-ylazepane?
The InChIKey is VEWNAHBLNFCNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22FN/c1-3-5-10(2)11(12)6-4-8-13-9-7-11/h10,13H,3-9H2,1-2H3.
What are the key properties of 4-fluoro-4-pentan-2-ylazepane?
4-fluoro-4-pentan-2-ylazepane has a molecular weight of 187.30 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-pentan-2-ylazepane is sourced from PubChem (CID 107889797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).