(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone

C14H16FNO2 — CID 167790059

IUPAC(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone
SMILESCC1(C)CN(C(=O)C2CC2F)c2ccccc2O1
InChIInChI=1S/C14H16FNO2/c1-14(2)8-16(13(17)9-7-10(9)15)11-5-3-4-6-12(11)18-14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyRJXQJFHMUUYHDO-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.55
Rot. Bonds1

About (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone

(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone (PubChem CID 167790059) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone
PubChem CID167790059
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone
SMILESCC1(C)CN(C(=O)C2CC2F)c2ccccc2O1
InChIInChI=1S/C14H16FNO2/c1-14(2)8-16(13(17)9-7-10(9)15)11-5-3-4-6-12(11)18-14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyRJXQJFHMUUYHDO-UHFFFAOYSA-N
XLogP2.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone?
The IUPAC name of (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone (CID 167790059) is (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone.
What is the SMILES notation for (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone?
The canonical SMILES for (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone is CC1(C)CN(C(=O)C2CC2F)c2ccccc2O1.
What is the InChIKey of (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone?
The InChIKey is RJXQJFHMUUYHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-14(2)8-16(13(17)9-7-10(9)15)11-5-3-4-6-12(11)18-14/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone?
(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone has a molecular weight of 249.28 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone is sourced from PubChem (CID 167790059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).