6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine

C12H8ClF2N3O — CID 139390160

IUPAC6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1cnc(Cl)nc1-c1cc(F)c2c(c1)NCCO2
InChIInChI=1S/C12H8ClF2N3O/c13-12-17-5-8(15)10(18-12)6-3-7(14)11-9(4-6)16-1-2-19-11/h3-5,16H,1-2H2
InChIKeyHSEGKQYYGZWDAA-UHFFFAOYSA-N
MW283.67 g/mol
LogP2.88
Rot. Bonds1

About 6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine

6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 139390160) has the molecular formula C12H8ClF2N3O and a molecular weight of 283.67 g/mol. Its IUPAC name is 6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID139390160
Molecular FormulaC12H8ClF2N3O
Molecular Weight283.67 g/mol
Exact Mass283.03
IUPAC Name6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1cnc(Cl)nc1-c1cc(F)c2c(c1)NCCO2
InChIInChI=1S/C12H8ClF2N3O/c13-12-17-5-8(15)10(18-12)6-3-7(14)11-9(4-6)16-1-2-19-11/h3-5,16H,1-2H2
InChIKeyHSEGKQYYGZWDAA-UHFFFAOYSA-N
XLogP2.88
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.67
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine (CID 139390160) is 6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine is Fc1cnc(Cl)nc1-c1cc(F)c2c(c1)NCCO2.
What is the InChIKey of 6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is HSEGKQYYGZWDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2N3O/c13-12-17-5-8(15)10(18-12)6-3-7(14)11-9(4-6)16-1-2-19-11/h3-5,16H,1-2H2.
What are the key properties of 6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 283.67 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 139390160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).