2-fluoro-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)-4-propan-2-ylaniline

C15H20FNO — CID 167911169

IUPAC2-fluoro-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)-4-propan-2-ylaniline
SMILESCC(C)c1ccc(NCC2C3COCC23)c(F)c1
InChIInChI=1S/C15H20FNO/c1-9(2)10-3-4-15(14(16)5-10)17-6-11-12-7-18-8-13(11)12/h3-5,9,11-13,17H,6-8H2,1-2H3
InChIKeyOXFZQSWNTMDLGY-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.25
Rot. Bonds4

About 2-fluoro-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)-4-propan-2-ylaniline

2-fluoro-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)-4-propan-2-ylaniline (PubChem CID 167911169) has the molecular formula C15H20FNO and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-fluoro-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)-4-propan-2-ylaniline.

Molecular Properties

Compound Name2-fluoro-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)-4-propan-2-ylaniline
PubChem CID167911169
Molecular FormulaC15H20FNO
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC Name2-fluoro-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)-4-propan-2-ylaniline
SMILESCC(C)c1ccc(NCC2C3COCC23)c(F)c1
InChIInChI=1S/C15H20FNO/c1-9(2)10-3-4-15(14(16)5-10)17-6-11-12-7-18-8-13(11)12/h3-5,9,11-13,17H,6-8H2,1-2H3
InChIKeyOXFZQSWNTMDLGY-UHFFFAOYSA-N
XLogP3.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)-4-propan-2-ylaniline?
The IUPAC name of 2-fluoro-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)-4-propan-2-ylaniline (CID 167911169) is 2-fluoro-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)-4-propan-2-ylaniline.
What is the SMILES notation for 2-fluoro-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)-4-propan-2-ylaniline?
The canonical SMILES for 2-fluoro-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)-4-propan-2-ylaniline is CC(C)c1ccc(NCC2C3COCC23)c(F)c1.
What is the InChIKey of 2-fluoro-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)-4-propan-2-ylaniline?
The InChIKey is OXFZQSWNTMDLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO/c1-9(2)10-3-4-15(14(16)5-10)17-6-11-12-7-18-8-13(11)12/h3-5,9,11-13,17H,6-8H2,1-2H3.
What are the key properties of 2-fluoro-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)-4-propan-2-ylaniline?
2-fluoro-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)-4-propan-2-ylaniline has a molecular weight of 249.33 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)-4-propan-2-ylaniline is sourced from PubChem (CID 167911169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).