2-[6-methoxy-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile

C18H15F3N2O2 — CID 22993369

IUPAC2-[6-methoxy-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile
SMILESCOc1ccc2c(c1)N(CC#N)C(c1cccc(C(F)(F)F)c1)CO2
InChIInChI=1S/C18H15F3N2O2/c1-24-14-5-6-17-15(10-14)23(8-7-22)16(11-25-17)12-3-2-4-13(9-12)18(19,20)21/h2-6,9-10,16H,8,11H2,1H3
InChIKeyKLMIADVMSIKHOM-UHFFFAOYSA-N
MW348.32 g/mol
LogP4.18
Rot. Bonds3

About 2-[6-methoxy-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile

2-[6-methoxy-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile (PubChem CID 22993369) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is 2-[6-methoxy-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-methoxy-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile
PubChem CID22993369
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name2-[6-methoxy-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile
SMILESCOc1ccc2c(c1)N(CC#N)C(c1cccc(C(F)(F)F)c1)CO2
InChIInChI=1S/C18H15F3N2O2/c1-24-14-5-6-17-15(10-14)23(8-7-22)16(11-25-17)12-3-2-4-13(9-12)18(19,20)21/h2-6,9-10,16H,8,11H2,1H3
InChIKeyKLMIADVMSIKHOM-UHFFFAOYSA-N
XLogP4.18
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile?
The IUPAC name of 2-[6-methoxy-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile (CID 22993369) is 2-[6-methoxy-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile.
What is the SMILES notation for 2-[6-methoxy-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile?
The canonical SMILES for 2-[6-methoxy-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile is COc1ccc2c(c1)N(CC#N)C(c1cccc(C(F)(F)F)c1)CO2.
What is the InChIKey of 2-[6-methoxy-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile?
The InChIKey is KLMIADVMSIKHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c1-24-14-5-6-17-15(10-14)23(8-7-22)16(11-25-17)12-3-2-4-13(9-12)18(19,20)21/h2-6,9-10,16H,8,11H2,1H3.
What are the key properties of 2-[6-methoxy-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile?
2-[6-methoxy-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile has a molecular weight of 348.32 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methoxy-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile is sourced from PubChem (CID 22993369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).