8-fluoro-3-(2-iminopropylimino)-2,2-dimethyl-4H-1,4-benzoxazin-6-amine

C13H17FN4O — CID 137108171

IUPAC8-fluoro-3-(2-iminopropylimino)-2,2-dimethyl-4H-1,4-benzoxazin-6-amine
SMILES[H]/N=C(\C)C/N=C1\Nc2cc(N)cc(F)c2OC1(C)C
InChIInChI=1S/C13H17FN4O/c1-7(15)6-17-12-13(2,3)19-11-9(14)4-8(16)5-10(11)18-12/h4-5,15H,6,16H2,1-3H3,(H,17,18)/b15-7+
InChIKeyYVVCYYVOQBGVAD-VIZOYTHASA-N
MW264.30 g/mol
LogP2.43
Rot. Bonds2

About 8-fluoro-3-(2-iminopropylimino)-2,2-dimethyl-4H-1,4-benzoxazin-6-amine

8-fluoro-3-(2-iminopropylimino)-2,2-dimethyl-4H-1,4-benzoxazin-6-amine (PubChem CID 137108171) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is 8-fluoro-3-(2-iminopropylimino)-2,2-dimethyl-4H-1,4-benzoxazin-6-amine.

Molecular Properties

Compound Name8-fluoro-3-(2-iminopropylimino)-2,2-dimethyl-4H-1,4-benzoxazin-6-amine
PubChem CID137108171
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name8-fluoro-3-(2-iminopropylimino)-2,2-dimethyl-4H-1,4-benzoxazin-6-amine
SMILES[H]/N=C(\C)C/N=C1\Nc2cc(N)cc(F)c2OC1(C)C
InChIInChI=1S/C13H17FN4O/c1-7(15)6-17-12-13(2,3)19-11-9(14)4-8(16)5-10(11)18-12/h4-5,15H,6,16H2,1-3H3,(H,17,18)/b15-7+
InChIKeyYVVCYYVOQBGVAD-VIZOYTHASA-N
XLogP2.43
TPSA83.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.43
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-(2-iminopropylimino)-2,2-dimethyl-4H-1,4-benzoxazin-6-amine?
The IUPAC name of 8-fluoro-3-(2-iminopropylimino)-2,2-dimethyl-4H-1,4-benzoxazin-6-amine (CID 137108171) is 8-fluoro-3-(2-iminopropylimino)-2,2-dimethyl-4H-1,4-benzoxazin-6-amine.
What is the SMILES notation for 8-fluoro-3-(2-iminopropylimino)-2,2-dimethyl-4H-1,4-benzoxazin-6-amine?
The canonical SMILES for 8-fluoro-3-(2-iminopropylimino)-2,2-dimethyl-4H-1,4-benzoxazin-6-amine is [H]/N=C(\C)C/N=C1\Nc2cc(N)cc(F)c2OC1(C)C.
What is the InChIKey of 8-fluoro-3-(2-iminopropylimino)-2,2-dimethyl-4H-1,4-benzoxazin-6-amine?
The InChIKey is YVVCYYVOQBGVAD-VIZOYTHASA-N. The full InChI is InChI=1S/C13H17FN4O/c1-7(15)6-17-12-13(2,3)19-11-9(14)4-8(16)5-10(11)18-12/h4-5,15H,6,16H2,1-3H3,(H,17,18)/b15-7+.
What are the key properties of 8-fluoro-3-(2-iminopropylimino)-2,2-dimethyl-4H-1,4-benzoxazin-6-amine?
8-fluoro-3-(2-iminopropylimino)-2,2-dimethyl-4H-1,4-benzoxazin-6-amine has a molecular weight of 264.30 g/mol, XLogP of 2.43, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-(2-iminopropylimino)-2,2-dimethyl-4H-1,4-benzoxazin-6-amine is sourced from PubChem (CID 137108171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).