4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one

C12H13FINO2 — CID 89210487

IUPAC4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(I)ccc2N(CCF)C1=O
InChIInChI=1S/C12H13FINO2/c1-12(2)11(16)15(6-5-13)9-4-3-8(14)7-10(9)17-12/h3-4,7H,5-6H2,1-2H3
InChIKeySTDOGNRQUJRKDJ-UHFFFAOYSA-N
MW349.14 g/mol
LogP2.76
Rot. Bonds2

About 4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one

4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 89210487) has the molecular formula C12H13FINO2 and a molecular weight of 349.14 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID89210487
Molecular FormulaC12H13FINO2
Molecular Weight349.14 g/mol
Exact Mass349.00
IUPAC Name4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(I)ccc2N(CCF)C1=O
InChIInChI=1S/C12H13FINO2/c1-12(2)11(16)15(6-5-13)9-4-3-8(14)7-10(9)17-12/h3-4,7H,5-6H2,1-2H3
InChIKeySTDOGNRQUJRKDJ-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxyethyl)-7-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82338544
4-[2-(dimethylamino)ethyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82063735
3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338542
2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 82063704
4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one
CID 59333179
7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one
CID 28815908
7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82338731
7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one
CID 28815965
7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28815914
7-[[4-amino-5-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-yl]amino]-4-(2-fluoroethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 46865859
7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28815928
4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid
CID 39194373

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one (CID 89210487) is 4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one is CC1(C)Oc2cc(I)ccc2N(CCF)C1=O.
What is the InChIKey of 4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is STDOGNRQUJRKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FINO2/c1-12(2)11(16)15(6-5-13)9-4-3-8(14)7-10(9)17-12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one?
4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 349.14 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 89210487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).