4-(4-fluorophenyl)-2,2,5-trimethyl-3H-1,4-benzoxazin-7-amine

C17H19FN2O — CID 66790154

IUPAC4-(4-fluorophenyl)-2,2,5-trimethyl-3H-1,4-benzoxazin-7-amine
SMILESCc1cc(N)cc2c1N(c1ccc(F)cc1)CC(C)(C)O2
InChIInChI=1S/C17H19FN2O/c1-11-8-13(19)9-15-16(11)20(10-17(2,3)21-15)14-6-4-12(18)5-7-14/h4-9H,10,19H2,1-3H3
InChIKeyPWYXQNLIILPBCC-UHFFFAOYSA-N
MW286.35 g/mol
LogP4.03
Rot. Bonds1

About 4-(4-fluorophenyl)-2,2,5-trimethyl-3H-1,4-benzoxazin-7-amine

4-(4-fluorophenyl)-2,2,5-trimethyl-3H-1,4-benzoxazin-7-amine (PubChem CID 66790154) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2,2,5-trimethyl-3H-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2,2,5-trimethyl-3H-1,4-benzoxazin-7-amine
PubChem CID66790154
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name4-(4-fluorophenyl)-2,2,5-trimethyl-3H-1,4-benzoxazin-7-amine
SMILESCc1cc(N)cc2c1N(c1ccc(F)cc1)CC(C)(C)O2
InChIInChI=1S/C17H19FN2O/c1-11-8-13(19)9-15-16(11)20(10-17(2,3)21-15)14-6-4-12(18)5-7-14/h4-9H,10,19H2,1-3H3
InChIKeyPWYXQNLIILPBCC-UHFFFAOYSA-N
XLogP4.03
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 54.03
H-Bond Donors ≤ 51
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 4-(4-fluorophenyl)-2,2,5-trimethyl-3H-1,4-benzoxazin-7-amine?
The IUPAC name of 4-(4-fluorophenyl)-2,2,5-trimethyl-3H-1,4-benzoxazin-7-amine (CID 66790154) is 4-(4-fluorophenyl)-2,2,5-trimethyl-3H-1,4-benzoxazin-7-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-2,2,5-trimethyl-3H-1,4-benzoxazin-7-amine?
The canonical SMILES for 4-(4-fluorophenyl)-2,2,5-trimethyl-3H-1,4-benzoxazin-7-amine is Cc1cc(N)cc2c1N(c1ccc(F)cc1)CC(C)(C)O2.
What is the InChIKey of 4-(4-fluorophenyl)-2,2,5-trimethyl-3H-1,4-benzoxazin-7-amine?
The InChIKey is PWYXQNLIILPBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O/c1-11-8-13(19)9-15-16(11)20(10-17(2,3)21-15)14-6-4-12(18)5-7-14/h4-9H,10,19H2,1-3H3.
What are the key properties of 4-(4-fluorophenyl)-2,2,5-trimethyl-3H-1,4-benzoxazin-7-amine?
4-(4-fluorophenyl)-2,2,5-trimethyl-3H-1,4-benzoxazin-7-amine has a molecular weight of 286.35 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2,2,5-trimethyl-3H-1,4-benzoxazin-7-amine is sourced from PubChem (CID 66790154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).