6-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-ethyl-1H-quinazoline-2,4-dione

C13H10Cl2F4N2O3 — CID 21398898

IUPAC6-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-ethyl-1H-quinazoline-2,4-dione
SMILESCCn1c(=O)[nH]c2ccc(C(O)(C(F)(F)Cl)C(F)(F)Cl)cc2c1=O
InChIInChI=1S/C13H10Cl2F4N2O3/c1-2-21-9(22)7-5-6(3-4-8(7)20-10(21)23)11(24,12(14,16)17)13(15,18)19/h3-5,24H,2H2,1H3,(H,20,23)
InChIKeyMXKPRMUPYPPNON-UHFFFAOYSA-N
MW389.13 g/mol
LogP2.56
Rot. Bonds4

About 6-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-ethyl-1H-quinazoline-2,4-dione

6-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-ethyl-1H-quinazoline-2,4-dione (PubChem CID 21398898) has the molecular formula C13H10Cl2F4N2O3 and a molecular weight of 389.13 g/mol. Its IUPAC name is 6-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-ethyl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-ethyl-1H-quinazoline-2,4-dione
PubChem CID21398898
Molecular FormulaC13H10Cl2F4N2O3
Molecular Weight389.13 g/mol
Exact Mass388.00
IUPAC Name6-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-ethyl-1H-quinazoline-2,4-dione
SMILESCCn1c(=O)[nH]c2ccc(C(O)(C(F)(F)Cl)C(F)(F)Cl)cc2c1=O
InChIInChI=1S/C13H10Cl2F4N2O3/c1-2-21-9(22)7-5-6(3-4-8(7)20-10(21)23)11(24,12(14,16)17)13(15,18)19/h3-5,24H,2H2,1H3,(H,20,23)
InChIKeyMXKPRMUPYPPNON-UHFFFAOYSA-N
XLogP2.56
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.13
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-ethyl-1H-quinazoline-2,4-dione?
The IUPAC name of 6-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-ethyl-1H-quinazoline-2,4-dione (CID 21398898) is 6-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-ethyl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-ethyl-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-ethyl-1H-quinazoline-2,4-dione is CCn1c(=O)[nH]c2ccc(C(O)(C(F)(F)Cl)C(F)(F)Cl)cc2c1=O.
What is the InChIKey of 6-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-ethyl-1H-quinazoline-2,4-dione?
The InChIKey is MXKPRMUPYPPNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F4N2O3/c1-2-21-9(22)7-5-6(3-4-8(7)20-10(21)23)11(24,12(14,16)17)13(15,18)19/h3-5,24H,2H2,1H3,(H,20,23).
What are the key properties of 6-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-ethyl-1H-quinazoline-2,4-dione?
6-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-ethyl-1H-quinazoline-2,4-dione has a molecular weight of 389.13 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-ethyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 21398898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).