6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one

C14H18FNO2 — CID 143713981

IUPAC6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one
SMILESCCCC1(CCC)OC(=O)Nc2ccc(F)cc21
InChIInChI=1S/C14H18FNO2/c1-3-7-14(8-4-2)11-9-10(15)5-6-12(11)16-13(17)18-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyVQDHQONTGYGMPY-UHFFFAOYSA-N
MW251.30 g/mol
LogP4.18
Rot. Bonds4

About 6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one

6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one (PubChem CID 143713981) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one
PubChem CID143713981
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one
SMILESCCCC1(CCC)OC(=O)Nc2ccc(F)cc21
InChIInChI=1S/C14H18FNO2/c1-3-7-14(8-4-2)11-9-10(15)5-6-12(11)16-13(17)18-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyVQDHQONTGYGMPY-UHFFFAOYSA-N
XLogP4.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one?
The IUPAC name of 6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one (CID 143713981) is 6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one is CCCC1(CCC)OC(=O)Nc2ccc(F)cc21.
What is the InChIKey of 6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one?
The InChIKey is VQDHQONTGYGMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-3-7-14(8-4-2)11-9-10(15)5-6-12(11)16-13(17)18-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one?
6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one has a molecular weight of 251.30 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 143713981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).