2,2-diethyl-4-[(4-fluorophenyl)methyl]-3H-1,4-benzoxazin-5-amine

C19H23FN2O — CID 94777207

IUPAC2,2-diethyl-4-[(4-fluorophenyl)methyl]-3H-1,4-benzoxazin-5-amine
SMILESCCC1(CC)CN(Cc2ccc(F)cc2)c2c(N)cccc2O1
InChIInChI=1S/C19H23FN2O/c1-3-19(4-2)13-22(12-14-8-10-15(20)11-9-14)18-16(21)6-5-7-17(18)23-19/h5-11H,3-4,12-13,21H2,1-2H3
InChIKeyHKGTZXRTURHHJV-UHFFFAOYSA-N
MW314.40 g/mol
LogP4.37
Rot. Bonds4

About 2,2-diethyl-4-[(4-fluorophenyl)methyl]-3H-1,4-benzoxazin-5-amine

2,2-diethyl-4-[(4-fluorophenyl)methyl]-3H-1,4-benzoxazin-5-amine (PubChem CID 94777207) has the molecular formula C19H23FN2O and a molecular weight of 314.40 g/mol. Its IUPAC name is 2,2-diethyl-4-[(4-fluorophenyl)methyl]-3H-1,4-benzoxazin-5-amine.

Molecular Properties

Compound Name2,2-diethyl-4-[(4-fluorophenyl)methyl]-3H-1,4-benzoxazin-5-amine
PubChem CID94777207
Molecular FormulaC19H23FN2O
Molecular Weight314.40 g/mol
Exact Mass314.18
IUPAC Name2,2-diethyl-4-[(4-fluorophenyl)methyl]-3H-1,4-benzoxazin-5-amine
SMILESCCC1(CC)CN(Cc2ccc(F)cc2)c2c(N)cccc2O1
InChIInChI=1S/C19H23FN2O/c1-3-19(4-2)13-22(12-14-8-10-15(20)11-9-14)18-16(21)6-5-7-17(18)23-19/h5-11H,3-4,12-13,21H2,1-2H3
InChIKeyHKGTZXRTURHHJV-UHFFFAOYSA-N
XLogP4.37
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 54.37
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 2,2-diethyl-4-[(4-fluorophenyl)methyl]-3H-1,4-benzoxazin-5-amine?
The IUPAC name of 2,2-diethyl-4-[(4-fluorophenyl)methyl]-3H-1,4-benzoxazin-5-amine (CID 94777207) is 2,2-diethyl-4-[(4-fluorophenyl)methyl]-3H-1,4-benzoxazin-5-amine.
What is the SMILES notation for 2,2-diethyl-4-[(4-fluorophenyl)methyl]-3H-1,4-benzoxazin-5-amine?
The canonical SMILES for 2,2-diethyl-4-[(4-fluorophenyl)methyl]-3H-1,4-benzoxazin-5-amine is CCC1(CC)CN(Cc2ccc(F)cc2)c2c(N)cccc2O1.
What is the InChIKey of 2,2-diethyl-4-[(4-fluorophenyl)methyl]-3H-1,4-benzoxazin-5-amine?
The InChIKey is HKGTZXRTURHHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O/c1-3-19(4-2)13-22(12-14-8-10-15(20)11-9-14)18-16(21)6-5-7-17(18)23-19/h5-11H,3-4,12-13,21H2,1-2H3.
What are the key properties of 2,2-diethyl-4-[(4-fluorophenyl)methyl]-3H-1,4-benzoxazin-5-amine?
2,2-diethyl-4-[(4-fluorophenyl)methyl]-3H-1,4-benzoxazin-5-amine has a molecular weight of 314.40 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[(4-fluorophenyl)methyl]-3H-1,4-benzoxazin-5-amine is sourced from PubChem (CID 94777207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).