(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine

C9H11FN2O — CID 67753196

IUPAC(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine
SMILESC[C@H]1COc2cc(F)cc(N)c2N1
InChIInChI=1S/C9H11FN2O/c1-5-4-13-8-3-6(10)2-7(11)9(8)12-5/h2-3,5,12H,4,11H2,1H3/t5-/m0/s1
InChIKeySOPUKLZQTCAERK-YFKPBYRVSA-N
MW182.20 g/mol
LogP1.60
Rot. Bonds

About (3S)-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine

(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine (PubChem CID 67753196) has the molecular formula C9H11FN2O and a molecular weight of 182.20 g/mol. Its IUPAC name is (3S)-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine.

Molecular Properties

Compound Name(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine
PubChem CID67753196
Molecular FormulaC9H11FN2O
Molecular Weight182.20 g/mol
Exact Mass182.09
IUPAC Name(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine
SMILESC[C@H]1COc2cc(F)cc(N)c2N1
InChIInChI=1S/C9H11FN2O/c1-5-4-13-8-3-6(10)2-7(11)9(8)12-5/h2-3,5,12H,4,11H2,1H3/t5-/m0/s1
InChIKeySOPUKLZQTCAERK-YFKPBYRVSA-N
XLogP1.60
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine?
The IUPAC name of (3S)-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine (CID 67753196) is (3S)-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine.
What is the SMILES notation for (3S)-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine?
The canonical SMILES for (3S)-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine is C[C@H]1COc2cc(F)cc(N)c2N1.
What is the InChIKey of (3S)-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine?
The InChIKey is SOPUKLZQTCAERK-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11FN2O/c1-5-4-13-8-3-6(10)2-7(11)9(8)12-5/h2-3,5,12H,4,11H2,1H3/t5-/m0/s1.
What are the key properties of (3S)-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine?
(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine has a molecular weight of 182.20 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine is sourced from PubChem (CID 67753196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).