1-[2,4-bis(4-bromophenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone

C20H12Br2F6O4 — CID 15122010

IUPAC1-[2,4-bis(4-bromophenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
SMILESO=C(C1=C(C(F)(F)F)OC(Oc2ccc(Br)cc2)CC1Oc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C20H12Br2F6O4/c21-10-1-5-12(6-2-10)30-14-9-15(31-13-7-3-11(22)4-8-13)32-18(20(26,27)28)16(14)17(29)19(23,24)25/h1-8,14-15H,9H2
InChIKeyHUKCZPXKHOTFRO-UHFFFAOYSA-N
MW590.11 g/mol
LogP6.73
Rot. Bonds5

About 1-[2,4-bis(4-bromophenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone

1-[2,4-bis(4-bromophenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone (PubChem CID 15122010) has the molecular formula C20H12Br2F6O4 and a molecular weight of 590.11 g/mol. Its IUPAC name is 1-[2,4-bis(4-bromophenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2,4-bis(4-bromophenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
PubChem CID15122010
Molecular FormulaC20H12Br2F6O4
Molecular Weight590.11 g/mol
Exact Mass587.90
IUPAC Name1-[2,4-bis(4-bromophenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
SMILESO=C(C1=C(C(F)(F)F)OC(Oc2ccc(Br)cc2)CC1Oc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C20H12Br2F6O4/c21-10-1-5-12(6-2-10)30-14-9-15(31-13-7-3-11(22)4-8-13)32-18(20(26,27)28)16(14)17(29)19(23,24)25/h1-8,14-15H,9H2
InChIKeyHUKCZPXKHOTFRO-UHFFFAOYSA-N
XLogP6.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.11
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2,4-bis(4-bromophenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2,4-diphenoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
CID 13418464
1-[4-ethoxy-2-phenoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
CID 15122003
1-[4-Ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]-2,2,2-trifluoroethanone
CID 15122007
1-[2,4-bis(4-methoxyphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
CID 15122008
1-[(2S,4S)-4-ethoxy-2-phenoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
CID 102437142
1-[(2S,4R)-4-ethoxy-2-phenoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
CID 102437143

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(4-bromophenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2,4-bis(4-bromophenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone (CID 15122010) is 1-[2,4-bis(4-bromophenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2,4-bis(4-bromophenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2,4-bis(4-bromophenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone is O=C(C1=C(C(F)(F)F)OC(Oc2ccc(Br)cc2)CC1Oc1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 1-[2,4-bis(4-bromophenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is HUKCZPXKHOTFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Br2F6O4/c21-10-1-5-12(6-2-10)30-14-9-15(31-13-7-3-11(22)4-8-13)32-18(20(26,27)28)16(14)17(29)19(23,24)25/h1-8,14-15H,9H2.
What are the key properties of 1-[2,4-bis(4-bromophenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
1-[2,4-bis(4-bromophenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 590.11 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(4-bromophenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 15122010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).