3-[(4R,5R,6S)-6-(1,1-difluoroethyl)-5-fluoro-2,4-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroaniline

C14H16F4N2O — CID 126682360

IUPAC3-[(4R,5R,6S)-6-(1,1-difluoroethyl)-5-fluoro-2,4-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroaniline
SMILESCC1=N[C@](C)(c2cc(N)ccc2F)[C@@H](F)[C@@H](C(C)(F)F)O1
InChIInChI=1S/C14H16F4N2O/c1-7-20-13(2,9-6-8(19)4-5-10(9)15)11(16)12(21-7)14(3,17)18/h4-6,11-12H,19H2,1-3H3/t11-,12-,13+/m0/s1
InChIKeyIMKQNDSDASWTSP-RWMBFGLXSA-N
MW304.29 g/mol
LogP3.43
Rot. Bonds2

About 3-[(4R,5R,6S)-6-(1,1-difluoroethyl)-5-fluoro-2,4-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroaniline

3-[(4R,5R,6S)-6-(1,1-difluoroethyl)-5-fluoro-2,4-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroaniline (PubChem CID 126682360) has the molecular formula C14H16F4N2O and a molecular weight of 304.29 g/mol. Its IUPAC name is 3-[(4R,5R,6S)-6-(1,1-difluoroethyl)-5-fluoro-2,4-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroaniline.

Molecular Properties

Compound Name3-[(4R,5R,6S)-6-(1,1-difluoroethyl)-5-fluoro-2,4-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroaniline
PubChem CID126682360
Molecular FormulaC14H16F4N2O
Molecular Weight304.29 g/mol
Exact Mass304.12
IUPAC Name3-[(4R,5R,6S)-6-(1,1-difluoroethyl)-5-fluoro-2,4-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroaniline
SMILESCC1=N[C@](C)(c2cc(N)ccc2F)[C@@H](F)[C@@H](C(C)(F)F)O1
InChIInChI=1S/C14H16F4N2O/c1-7-20-13(2,9-6-8(19)4-5-10(9)15)11(16)12(21-7)14(3,17)18/h4-6,11-12H,19H2,1-3H3/t11-,12-,13+/m0/s1
InChIKeyIMKQNDSDASWTSP-RWMBFGLXSA-N
XLogP3.43
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R,6S)-6-(1,1-difluoroethyl)-5-fluoro-2,4-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroaniline?
The IUPAC name of 3-[(4R,5R,6S)-6-(1,1-difluoroethyl)-5-fluoro-2,4-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroaniline (CID 126682360) is 3-[(4R,5R,6S)-6-(1,1-difluoroethyl)-5-fluoro-2,4-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroaniline.
What is the SMILES notation for 3-[(4R,5R,6S)-6-(1,1-difluoroethyl)-5-fluoro-2,4-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroaniline?
The canonical SMILES for 3-[(4R,5R,6S)-6-(1,1-difluoroethyl)-5-fluoro-2,4-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroaniline is CC1=N[C@](C)(c2cc(N)ccc2F)[C@@H](F)[C@@H](C(C)(F)F)O1.
What is the InChIKey of 3-[(4R,5R,6S)-6-(1,1-difluoroethyl)-5-fluoro-2,4-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroaniline?
The InChIKey is IMKQNDSDASWTSP-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H16F4N2O/c1-7-20-13(2,9-6-8(19)4-5-10(9)15)11(16)12(21-7)14(3,17)18/h4-6,11-12H,19H2,1-3H3/t11-,12-,13+/m0/s1.
What are the key properties of 3-[(4R,5R,6S)-6-(1,1-difluoroethyl)-5-fluoro-2,4-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroaniline?
3-[(4R,5R,6S)-6-(1,1-difluoroethyl)-5-fluoro-2,4-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroaniline has a molecular weight of 304.29 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5R,6S)-6-(1,1-difluoroethyl)-5-fluoro-2,4-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroaniline is sourced from PubChem (CID 126682360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).