(8aS)-8a-(5-amino-2-fluorophenyl)-4,6,7,8-tetrahydro-3,1-benzoxazin-2-amine

C14H16FN3O — CID 53251671

IUPAC(8aS)-8a-(5-amino-2-fluorophenyl)-4,6,7,8-tetrahydro-3,1-benzoxazin-2-amine
SMILESNC1=N[C@@]2(c3cc(N)ccc3F)CCCC=C2CO1
InChIInChI=1S/C14H16FN3O/c15-12-5-4-10(16)7-11(12)14-6-2-1-3-9(14)8-19-13(17)18-14/h3-5,7H,1-2,6,8,16H2,(H2,17,18)/t14-/m0/s1
InChIKeyCEAYRCYYRLRHDZ-AWEZNQCLSA-N
MW261.30 g/mol
LogP2.06
Rot. Bonds1

About (8aS)-8a-(5-amino-2-fluorophenyl)-4,6,7,8-tetrahydro-3,1-benzoxazin-2-amine

(8aS)-8a-(5-amino-2-fluorophenyl)-4,6,7,8-tetrahydro-3,1-benzoxazin-2-amine (PubChem CID 53251671) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is (8aS)-8a-(5-amino-2-fluorophenyl)-4,6,7,8-tetrahydro-3,1-benzoxazin-2-amine.

Molecular Properties

Compound Name(8aS)-8a-(5-amino-2-fluorophenyl)-4,6,7,8-tetrahydro-3,1-benzoxazin-2-amine
PubChem CID53251671
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name(8aS)-8a-(5-amino-2-fluorophenyl)-4,6,7,8-tetrahydro-3,1-benzoxazin-2-amine
SMILESNC1=N[C@@]2(c3cc(N)ccc3F)CCCC=C2CO1
InChIInChI=1S/C14H16FN3O/c15-12-5-4-10(16)7-11(12)14-6-2-1-3-9(14)8-19-13(17)18-14/h3-5,7H,1-2,6,8,16H2,(H2,17,18)/t14-/m0/s1
InChIKeyCEAYRCYYRLRHDZ-AWEZNQCLSA-N
XLogP2.06
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aS)-8a-(5-amino-2-fluorophenyl)-4,6,7,8-tetrahydro-3,1-benzoxazin-2-amine?
The IUPAC name of (8aS)-8a-(5-amino-2-fluorophenyl)-4,6,7,8-tetrahydro-3,1-benzoxazin-2-amine (CID 53251671) is (8aS)-8a-(5-amino-2-fluorophenyl)-4,6,7,8-tetrahydro-3,1-benzoxazin-2-amine.
What is the SMILES notation for (8aS)-8a-(5-amino-2-fluorophenyl)-4,6,7,8-tetrahydro-3,1-benzoxazin-2-amine?
The canonical SMILES for (8aS)-8a-(5-amino-2-fluorophenyl)-4,6,7,8-tetrahydro-3,1-benzoxazin-2-amine is NC1=N[C@@]2(c3cc(N)ccc3F)CCCC=C2CO1.
What is the InChIKey of (8aS)-8a-(5-amino-2-fluorophenyl)-4,6,7,8-tetrahydro-3,1-benzoxazin-2-amine?
The InChIKey is CEAYRCYYRLRHDZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16FN3O/c15-12-5-4-10(16)7-11(12)14-6-2-1-3-9(14)8-19-13(17)18-14/h3-5,7H,1-2,6,8,16H2,(H2,17,18)/t14-/m0/s1.
What are the key properties of (8aS)-8a-(5-amino-2-fluorophenyl)-4,6,7,8-tetrahydro-3,1-benzoxazin-2-amine?
(8aS)-8a-(5-amino-2-fluorophenyl)-4,6,7,8-tetrahydro-3,1-benzoxazin-2-amine has a molecular weight of 261.30 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8a-(5-amino-2-fluorophenyl)-4,6,7,8-tetrahydro-3,1-benzoxazin-2-amine is sourced from PubChem (CID 53251671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).