7-fluoro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione

C13H14FNO3 — CID 11528934

IUPAC7-fluoro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione
SMILESCC(C)CCn1c(=O)oc(=O)c2ccc(F)cc21
InChIInChI=1S/C13H14FNO3/c1-8(2)5-6-15-11-7-9(14)3-4-10(11)12(16)18-13(15)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyPSEBTFMRNMDIDK-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.14
Rot. Bonds3

About 7-fluoro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione

7-fluoro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione (PubChem CID 11528934) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 7-fluoro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name7-fluoro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione
PubChem CID11528934
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name7-fluoro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione
SMILESCC(C)CCn1c(=O)oc(=O)c2ccc(F)cc21
InChIInChI=1S/C13H14FNO3/c1-8(2)5-6-15-11-7-9(14)3-4-10(11)12(16)18-13(15)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyPSEBTFMRNMDIDK-UHFFFAOYSA-N
XLogP2.14
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione?
The IUPAC name of 7-fluoro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione (CID 11528934) is 7-fluoro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 7-fluoro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 7-fluoro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione is CC(C)CCn1c(=O)oc(=O)c2ccc(F)cc21.
What is the InChIKey of 7-fluoro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione?
The InChIKey is PSEBTFMRNMDIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-8(2)5-6-15-11-7-9(14)3-4-10(11)12(16)18-13(15)17/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 7-fluoro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione?
7-fluoro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione has a molecular weight of 251.26 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 11528934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).