4-pentyl-6-propan-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

C17H22F3NO2 — CID 54334483

IUPAC4-pentyl-6-propan-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCCCCCC1(C(F)(F)F)OC(=O)Nc2ccc(C(C)C)cc21
InChIInChI=1S/C17H22F3NO2/c1-4-5-6-9-16(17(18,19)20)13-10-12(11(2)3)7-8-14(13)21-15(22)23-16/h7-8,10-11H,4-6,9H2,1-3H3,(H,21,22)
InChIKeyTUMGSNURXQDEOZ-UHFFFAOYSA-N
MW329.36 g/mol
LogP5.71
Rot. Bonds5

About 4-pentyl-6-propan-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

4-pentyl-6-propan-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 54334483) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-pentyl-6-propan-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name4-pentyl-6-propan-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID54334483
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name4-pentyl-6-propan-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCCCCCC1(C(F)(F)F)OC(=O)Nc2ccc(C(C)C)cc21
InChIInChI=1S/C17H22F3NO2/c1-4-5-6-9-16(17(18,19)20)13-10-12(11(2)3)7-8-14(13)21-15(22)23-16/h7-8,10-11H,4-6,9H2,1-3H3,(H,21,22)
InChIKeyTUMGSNURXQDEOZ-UHFFFAOYSA-N
XLogP5.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.36
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-6-propan-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of 4-pentyl-6-propan-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 54334483) is 4-pentyl-6-propan-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 4-pentyl-6-propan-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 4-pentyl-6-propan-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is CCCCCC1(C(F)(F)F)OC(=O)Nc2ccc(C(C)C)cc21.
What is the InChIKey of 4-pentyl-6-propan-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is TUMGSNURXQDEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-4-5-6-9-16(17(18,19)20)13-10-12(11(2)3)7-8-14(13)21-15(22)23-16/h7-8,10-11H,4-6,9H2,1-3H3,(H,21,22).
What are the key properties of 4-pentyl-6-propan-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
4-pentyl-6-propan-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 329.36 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-6-propan-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 54334483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).