1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane

C16H25FN2O — CID 65201837

IUPAC1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane
SMILESCC(C)CCOc1ccc(N2CCCNCC2)c(F)c1
InChIInChI=1S/C16H25FN2O/c1-13(2)6-11-20-14-4-5-16(15(17)12-14)19-9-3-7-18-8-10-19/h4-5,12-13,18H,3,6-11H2,1-2H3
InChIKeyLERXAWNXDUNTRW-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.05
Rot. Bonds5

About 1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane

1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane (PubChem CID 65201837) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane
PubChem CID65201837
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane
SMILESCC(C)CCOc1ccc(N2CCCNCC2)c(F)c1
InChIInChI=1S/C16H25FN2O/c1-13(2)6-11-20-14-4-5-16(15(17)12-14)19-9-3-7-18-8-10-19/h4-5,12-13,18H,3,6-11H2,1-2H3
InChIKeyLERXAWNXDUNTRW-UHFFFAOYSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane?
The IUPAC name of 1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane (CID 65201837) is 1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane?
The canonical SMILES for 1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane is CC(C)CCOc1ccc(N2CCCNCC2)c(F)c1.
What is the InChIKey of 1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane?
The InChIKey is LERXAWNXDUNTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-13(2)6-11-20-14-4-5-16(15(17)12-14)19-9-3-7-18-8-10-19/h4-5,12-13,18H,3,6-11H2,1-2H3.
What are the key properties of 1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane?
1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane has a molecular weight of 280.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane is sourced from PubChem (CID 65201837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).