7-amino-4-(3,4-difluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one

C16H14F2N2O2 — CID 66791117

IUPAC7-amino-4-(3,4-difluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(N)ccc2N(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C16H14F2N2O2/c1-16(2)15(21)20(10-4-5-11(17)12(18)8-10)13-6-3-9(19)7-14(13)22-16/h3-8H,19H2,1-2H3
InChIKeyKXSHLVAMKOIMMC-UHFFFAOYSA-N
MW304.30 g/mol
LogP3.38
Rot. Bonds1

About 7-amino-4-(3,4-difluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one

7-amino-4-(3,4-difluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 66791117) has the molecular formula C16H14F2N2O2 and a molecular weight of 304.30 g/mol. Its IUPAC name is 7-amino-4-(3,4-difluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-(3,4-difluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID66791117
Molecular FormulaC16H14F2N2O2
Molecular Weight304.30 g/mol
Exact Mass304.10
IUPAC Name7-amino-4-(3,4-difluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(N)ccc2N(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C16H14F2N2O2/c1-16(2)15(21)20(10-4-5-11(17)12(18)8-10)13-6-3-9(19)7-14(13)22-16/h3-8H,19H2,1-2H3
InChIKeyKXSHLVAMKOIMMC-UHFFFAOYSA-N
XLogP3.38
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(3,4-difluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-(3,4-difluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one (CID 66791117) is 7-amino-4-(3,4-difluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-(3,4-difluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-(3,4-difluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one is CC1(C)Oc2cc(N)ccc2N(c2ccc(F)c(F)c2)C1=O.
What is the InChIKey of 7-amino-4-(3,4-difluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is KXSHLVAMKOIMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O2/c1-16(2)15(21)20(10-4-5-11(17)12(18)8-10)13-6-3-9(19)7-14(13)22-16/h3-8H,19H2,1-2H3.
What are the key properties of 7-amino-4-(3,4-difluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
7-amino-4-(3,4-difluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 304.30 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(3,4-difluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 66791117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).