4-[bis(2,2,2-trifluoroethoxy)methyl]-3,4-dihydro-2H-chromene

C14H14F6O3 — CID 102310820

IUPAC4-[bis(2,2,2-trifluoroethoxy)methyl]-3,4-dihydro-2H-chromene
SMILESFC(F)(F)COC(OCC(F)(F)F)C1CCOc2ccccc21
InChIInChI=1S/C14H14F6O3/c15-13(16,17)7-22-12(23-8-14(18,19)20)10-5-6-21-11-4-2-1-3-9(10)11/h1-4,10,12H,5-8H2
InChIKeyKTBXMYDOXCZXLV-UHFFFAOYSA-N
MW344.25 g/mol
LogP4.04
Rot. Bonds5

About 4-[bis(2,2,2-trifluoroethoxy)methyl]-3,4-dihydro-2H-chromene

4-[bis(2,2,2-trifluoroethoxy)methyl]-3,4-dihydro-2H-chromene (PubChem CID 102310820) has the molecular formula C14H14F6O3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 4-[bis(2,2,2-trifluoroethoxy)methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name4-[bis(2,2,2-trifluoroethoxy)methyl]-3,4-dihydro-2H-chromene
PubChem CID102310820
Molecular FormulaC14H14F6O3
Molecular Weight344.25 g/mol
Exact Mass344.08
IUPAC Name4-[bis(2,2,2-trifluoroethoxy)methyl]-3,4-dihydro-2H-chromene
SMILESFC(F)(F)COC(OCC(F)(F)F)C1CCOc2ccccc21
InChIInChI=1S/C14H14F6O3/c15-13(16,17)7-22-12(23-8-14(18,19)20)10-5-6-21-11-4-2-1-3-9(10)11/h1-4,10,12H,5-8H2
InChIKeyKTBXMYDOXCZXLV-UHFFFAOYSA-N
XLogP4.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 136319
CID 136319
CID 13616455
CID 13616455
CID 135077486
CID 135077486
CID 67490
CID 67490
CID 40858
CID 40858
CID 11469169
CID 11469169
CID 14360898
CID 14360898
CID 10943639
CID 10943639
CID 14418574
CID 14418574
CID 3826106
CID 3826106
CID 11171070
CID 11171070
CID 11357015
CID 11357015

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2,2,2-trifluoroethoxy)methyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 4-[bis(2,2,2-trifluoroethoxy)methyl]-3,4-dihydro-2H-chromene (CID 102310820) is 4-[bis(2,2,2-trifluoroethoxy)methyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 4-[bis(2,2,2-trifluoroethoxy)methyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 4-[bis(2,2,2-trifluoroethoxy)methyl]-3,4-dihydro-2H-chromene is FC(F)(F)COC(OCC(F)(F)F)C1CCOc2ccccc21.
What is the InChIKey of 4-[bis(2,2,2-trifluoroethoxy)methyl]-3,4-dihydro-2H-chromene?
The InChIKey is KTBXMYDOXCZXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6O3/c15-13(16,17)7-22-12(23-8-14(18,19)20)10-5-6-21-11-4-2-1-3-9(10)11/h1-4,10,12H,5-8H2.
What are the key properties of 4-[bis(2,2,2-trifluoroethoxy)methyl]-3,4-dihydro-2H-chromene?
4-[bis(2,2,2-trifluoroethoxy)methyl]-3,4-dihydro-2H-chromene has a molecular weight of 344.25 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2,2,2-trifluoroethoxy)methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 102310820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).