8-fluoro-3-imino-2,2-dimethyl-4-[3-(methylamino)prop-1-en-2-yl]-1,4-benzoxazin-6-amine

C14H19FN4O — CID 123779671

IUPAC8-fluoro-3-imino-2,2-dimethyl-4-[3-(methylamino)prop-1-en-2-yl]-1,4-benzoxazin-6-amine
SMILES[H]/N=C1/N(C(=C)CNC)c2cc(N)cc(F)c2OC1(C)C
InChIInChI=1S/C14H19FN4O/c1-8(7-18-4)19-11-6-9(16)5-10(15)12(11)20-14(2,3)13(19)17/h5-6,17-18H,1,7,16H2,2-4H3/b17-13+
InChIKeyPTYNBGUPHKAZHQ-GHRIWEEISA-N
MW278.33 g/mol
LogP2.10
Rot. Bonds3

About 8-fluoro-3-imino-2,2-dimethyl-4-[3-(methylamino)prop-1-en-2-yl]-1,4-benzoxazin-6-amine

8-fluoro-3-imino-2,2-dimethyl-4-[3-(methylamino)prop-1-en-2-yl]-1,4-benzoxazin-6-amine (PubChem CID 123779671) has the molecular formula C14H19FN4O and a molecular weight of 278.33 g/mol. Its IUPAC name is 8-fluoro-3-imino-2,2-dimethyl-4-[3-(methylamino)prop-1-en-2-yl]-1,4-benzoxazin-6-amine.

Molecular Properties

Compound Name8-fluoro-3-imino-2,2-dimethyl-4-[3-(methylamino)prop-1-en-2-yl]-1,4-benzoxazin-6-amine
PubChem CID123779671
Molecular FormulaC14H19FN4O
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name8-fluoro-3-imino-2,2-dimethyl-4-[3-(methylamino)prop-1-en-2-yl]-1,4-benzoxazin-6-amine
SMILES[H]/N=C1/N(C(=C)CNC)c2cc(N)cc(F)c2OC1(C)C
InChIInChI=1S/C14H19FN4O/c1-8(7-18-4)19-11-6-9(16)5-10(15)12(11)20-14(2,3)13(19)17/h5-6,17-18H,1,7,16H2,2-4H3/b17-13+
InChIKeyPTYNBGUPHKAZHQ-GHRIWEEISA-N
XLogP2.10
TPSA74.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-imino-2,2-dimethyl-4-[3-(methylamino)prop-1-en-2-yl]-1,4-benzoxazin-6-amine?
The IUPAC name of 8-fluoro-3-imino-2,2-dimethyl-4-[3-(methylamino)prop-1-en-2-yl]-1,4-benzoxazin-6-amine (CID 123779671) is 8-fluoro-3-imino-2,2-dimethyl-4-[3-(methylamino)prop-1-en-2-yl]-1,4-benzoxazin-6-amine.
What is the SMILES notation for 8-fluoro-3-imino-2,2-dimethyl-4-[3-(methylamino)prop-1-en-2-yl]-1,4-benzoxazin-6-amine?
The canonical SMILES for 8-fluoro-3-imino-2,2-dimethyl-4-[3-(methylamino)prop-1-en-2-yl]-1,4-benzoxazin-6-amine is [H]/N=C1/N(C(=C)CNC)c2cc(N)cc(F)c2OC1(C)C.
What is the InChIKey of 8-fluoro-3-imino-2,2-dimethyl-4-[3-(methylamino)prop-1-en-2-yl]-1,4-benzoxazin-6-amine?
The InChIKey is PTYNBGUPHKAZHQ-GHRIWEEISA-N. The full InChI is InChI=1S/C14H19FN4O/c1-8(7-18-4)19-11-6-9(16)5-10(15)12(11)20-14(2,3)13(19)17/h5-6,17-18H,1,7,16H2,2-4H3/b17-13+.
What are the key properties of 8-fluoro-3-imino-2,2-dimethyl-4-[3-(methylamino)prop-1-en-2-yl]-1,4-benzoxazin-6-amine?
8-fluoro-3-imino-2,2-dimethyl-4-[3-(methylamino)prop-1-en-2-yl]-1,4-benzoxazin-6-amine has a molecular weight of 278.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-imino-2,2-dimethyl-4-[3-(methylamino)prop-1-en-2-yl]-1,4-benzoxazin-6-amine is sourced from PubChem (CID 123779671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).