4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline

C18H19FN2O2 — CID 144970947

IUPAC4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc3cc(OCCCF)ccc3o2)cc1
InChIInChI=1S/C18H19FN2O2/c1-21(2)14-6-4-13(5-7-14)18-20-16-12-15(22-11-3-10-19)8-9-17(16)23-18/h4-9,12H,3,10-11H2,1-2H3
InChIKeyBPCAYVXOHODTNB-UHFFFAOYSA-N
MW314.36 g/mol
LogP4.30
Rot. Bonds6

About 4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline

4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline (PubChem CID 144970947) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
PubChem CID144970947
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc3cc(OCCCF)ccc3o2)cc1
InChIInChI=1S/C18H19FN2O2/c1-21(2)14-6-4-13(5-7-14)18-20-16-12-15(22-11-3-10-19)8-9-17(16)23-18/h4-9,12H,3,10-11H2,1-2H3
InChIKeyBPCAYVXOHODTNB-UHFFFAOYSA-N
XLogP4.30
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline (CID 144970947) is 4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2nc3cc(OCCCF)ccc3o2)cc1.
What is the InChIKey of 4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline?
The InChIKey is BPCAYVXOHODTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-21(2)14-6-4-13(5-7-14)18-20-16-12-15(22-11-3-10-19)8-9-17(16)23-18/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline?
4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline has a molecular weight of 314.36 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 144970947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).