3-(ethoxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazine

C18H18F3NO2S — CID 143873796

IUPAC3-(ethoxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazine
SMILESCCOCC1COc2ccccc2N1Sc1ccccc1C(F)(F)F
InChIInChI=1S/C18H18F3NO2S/c1-2-23-11-13-12-24-16-9-5-4-8-15(16)22(13)25-17-10-6-3-7-14(17)18(19,20)21/h3-10,13H,2,11-12H2,1H3
InChIKeyPVFTWQGTCPHYHC-UHFFFAOYSA-N
MW369.41 g/mol
LogP5.02
Rot. Bonds5

About 3-(ethoxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazine

3-(ethoxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 143873796) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 3-(ethoxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name3-(ethoxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazine
PubChem CID143873796
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name3-(ethoxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazine
SMILESCCOCC1COc2ccccc2N1Sc1ccccc1C(F)(F)F
InChIInChI=1S/C18H18F3NO2S/c1-2-23-11-13-12-24-16-9-5-4-8-15(16)22(13)25-17-10-6-3-7-14(17)18(19,20)21/h3-10,13H,2,11-12H2,1H3
InChIKeyPVFTWQGTCPHYHC-UHFFFAOYSA-N
XLogP5.02
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.41
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 3-(ethoxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazine (CID 143873796) is 3-(ethoxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 3-(ethoxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 3-(ethoxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazine is CCOCC1COc2ccccc2N1Sc1ccccc1C(F)(F)F.
What is the InChIKey of 3-(ethoxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is PVFTWQGTCPHYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c1-2-23-11-13-12-24-16-9-5-4-8-15(16)22(13)25-17-10-6-3-7-14(17)18(19,20)21/h3-10,13H,2,11-12H2,1H3.
What are the key properties of 3-(ethoxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazine?
3-(ethoxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 369.41 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 143873796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).