[4-(4-fluorophenyl)-2,2-dimethyl-7-nitro-3H-1,4-benzoxazin-5-yl]methanol

C17H17FN2O4 — CID 123942171

IUPAC[4-(4-fluorophenyl)-2,2-dimethyl-7-nitro-3H-1,4-benzoxazin-5-yl]methanol
SMILESCC1(C)CN(c2ccc(F)cc2)c2c(CO)cc([N+](=O)[O-])cc2O1
InChIInChI=1S/C17H17FN2O4/c1-17(2)10-19(13-5-3-12(18)4-6-13)16-11(9-21)7-14(20(22)23)8-15(16)24-17/h3-8,21H,9-10H2,1-2H3
InChIKeySTERTHPFJIFWNQ-UHFFFAOYSA-N
MW332.33 g/mol
LogP3.54
Rot. Bonds3

About [4-(4-fluorophenyl)-2,2-dimethyl-7-nitro-3H-1,4-benzoxazin-5-yl]methanol

[4-(4-fluorophenyl)-2,2-dimethyl-7-nitro-3H-1,4-benzoxazin-5-yl]methanol (PubChem CID 123942171) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-2,2-dimethyl-7-nitro-3H-1,4-benzoxazin-5-yl]methanol.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-2,2-dimethyl-7-nitro-3H-1,4-benzoxazin-5-yl]methanol
PubChem CID123942171
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name[4-(4-fluorophenyl)-2,2-dimethyl-7-nitro-3H-1,4-benzoxazin-5-yl]methanol
SMILESCC1(C)CN(c2ccc(F)cc2)c2c(CO)cc([N+](=O)[O-])cc2O1
InChIInChI=1S/C17H17FN2O4/c1-17(2)10-19(13-5-3-12(18)4-6-13)16-11(9-21)7-14(20(22)23)8-15(16)24-17/h3-8,21H,9-10H2,1-2H3
InChIKeySTERTHPFJIFWNQ-UHFFFAOYSA-N
XLogP3.54
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-2,2-dimethyl-7-nitro-3H-1,4-benzoxazin-5-yl]methanol?
The IUPAC name of [4-(4-fluorophenyl)-2,2-dimethyl-7-nitro-3H-1,4-benzoxazin-5-yl]methanol (CID 123942171) is [4-(4-fluorophenyl)-2,2-dimethyl-7-nitro-3H-1,4-benzoxazin-5-yl]methanol.
What is the SMILES notation for [4-(4-fluorophenyl)-2,2-dimethyl-7-nitro-3H-1,4-benzoxazin-5-yl]methanol?
The canonical SMILES for [4-(4-fluorophenyl)-2,2-dimethyl-7-nitro-3H-1,4-benzoxazin-5-yl]methanol is CC1(C)CN(c2ccc(F)cc2)c2c(CO)cc([N+](=O)[O-])cc2O1.
What is the InChIKey of [4-(4-fluorophenyl)-2,2-dimethyl-7-nitro-3H-1,4-benzoxazin-5-yl]methanol?
The InChIKey is STERTHPFJIFWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-17(2)10-19(13-5-3-12(18)4-6-13)16-11(9-21)7-14(20(22)23)8-15(16)24-17/h3-8,21H,9-10H2,1-2H3.
What are the key properties of [4-(4-fluorophenyl)-2,2-dimethyl-7-nitro-3H-1,4-benzoxazin-5-yl]methanol?
[4-(4-fluorophenyl)-2,2-dimethyl-7-nitro-3H-1,4-benzoxazin-5-yl]methanol has a molecular weight of 332.33 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-2,2-dimethyl-7-nitro-3H-1,4-benzoxazin-5-yl]methanol is sourced from PubChem (CID 123942171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).