2-[[4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid

C18H16F3NO4S — CID 143874014

IUPAC2-[[4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid
SMILESO=C(O)COCC1COc2ccccc2N1Sc1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3NO4S/c19-18(20,21)13-5-1-4-8-16(13)27-22-12(9-25-11-17(23)24)10-26-15-7-3-2-6-14(15)22/h1-8,12H,9-11H2,(H,23,24)
InChIKeyUAIJIFXGLHCSGX-UHFFFAOYSA-N
MW399.39 g/mol
LogP4.08
Rot. Bonds6

About 2-[[4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid

2-[[4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid (PubChem CID 143874014) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is 2-[[4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid
PubChem CID143874014
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC Name2-[[4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid
SMILESO=C(O)COCC1COc2ccccc2N1Sc1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3NO4S/c19-18(20,21)13-5-1-4-8-16(13)27-22-12(9-25-11-17(23)24)10-26-15-7-3-2-6-14(15)22/h1-8,12H,9-11H2,(H,23,24)
InChIKeyUAIJIFXGLHCSGX-UHFFFAOYSA-N
XLogP4.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid with MolForge

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Related Compounds

Ethyl 4-tosyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-2-carboxylate
CID 4714723
3,4-Dihydro-4-[(4-methylphenyl)sulfonyl]-2H-1,4-benzoxazine-2-carboxylic acid
CID 5296502
4-benzyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 10659587
2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenoxy]acetic Acid
CID 11604690
2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(trifluoromethyl)phenoxy]acetic Acid
CID 11684060
2-[4-[[2-[Benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenoxy]acetic acid
CID 22672040
2-[[4-[2-(Trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid
CID 57904145
Tert-butyl-dimethyl-[[4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]silane
CID 57904194
Tert-butyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate
CID 57904221
[4-[2-(Trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 57904232
Ethyl 4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 68326018
4-[(4-Fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 68326041

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid (CID 143874014) is 2-[[4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid is O=C(O)COCC1COc2ccccc2N1Sc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid?
The InChIKey is UAIJIFXGLHCSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c19-18(20,21)13-5-1-4-8-16(13)27-22-12(9-25-11-17(23)24)10-26-15-7-3-2-6-14(15)22/h1-8,12H,9-11H2,(H,23,24).
What are the key properties of 2-[[4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid?
2-[[4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid has a molecular weight of 399.39 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid is sourced from PubChem (CID 143874014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).