[4-(2-fluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl] benzoate

C17H16FNO3 — CID 118130711

IUPAC[4-(2-fluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl] benzoate
SMILESO=C(Oc1ccc2c(c1)N(CCF)CCO2)c1ccccc1
InChIInChI=1S/C17H16FNO3/c18-8-9-19-10-11-21-16-7-6-14(12-15(16)19)22-17(20)13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeyHUVPWYWEEUPNNT-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.07
Rot. Bonds4

About [4-(2-fluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl] benzoate

[4-(2-fluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl] benzoate (PubChem CID 118130711) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is [4-(2-fluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl] benzoate.

Molecular Properties

Compound Name[4-(2-fluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl] benzoate
PubChem CID118130711
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name[4-(2-fluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl] benzoate
SMILESO=C(Oc1ccc2c(c1)N(CCF)CCO2)c1ccccc1
InChIInChI=1S/C17H16FNO3/c18-8-9-19-10-11-21-16-7-6-14(12-15(16)19)22-17(20)13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeyHUVPWYWEEUPNNT-UHFFFAOYSA-N
XLogP3.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1-benzofuran-6-yl benzoate
CID 90777850
2-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 83754217
2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl benzoate;hydrochloride
CID 86647851
1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-2-ol
CID 117236081
2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid
CID 139909368
[4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 780934
phenyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 2821719
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 155282412
4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 119134717
[4-fluoro-3-(fluoromethyl)phenyl] benzoate
CID 165144125
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl] benzoate?
The IUPAC name of [4-(2-fluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl] benzoate (CID 118130711) is [4-(2-fluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl] benzoate.
What is the SMILES notation for [4-(2-fluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl] benzoate?
The canonical SMILES for [4-(2-fluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl] benzoate is O=C(Oc1ccc2c(c1)N(CCF)CCO2)c1ccccc1.
What is the InChIKey of [4-(2-fluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl] benzoate?
The InChIKey is HUVPWYWEEUPNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c18-8-9-19-10-11-21-16-7-6-14(12-15(16)19)22-17(20)13-4-2-1-3-5-13/h1-7,12H,8-11H2.
What are the key properties of [4-(2-fluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl] benzoate?
[4-(2-fluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl] benzoate has a molecular weight of 301.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl] benzoate is sourced from PubChem (CID 118130711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).