1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,3-diphenoxybenzene

C21H14F6O2 — CID 139796245

IUPAC1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,3-diphenoxybenzene
SMILESFC(F)(F)C(c1cccc(Oc2ccccc2)c1Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H14F6O2/c22-20(23,24)19(21(25,26)27)16-12-7-13-17(28-14-8-3-1-4-9-14)18(16)29-15-10-5-2-6-11-15/h1-13,19H
InChIKeyKFDOWOQVWRDLOQ-UHFFFAOYSA-N
MW412.33 g/mol
LogP7.48
Rot. Bonds5

About 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,3-diphenoxybenzene

1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,3-diphenoxybenzene (PubChem CID 139796245) has the molecular formula C21H14F6O2 and a molecular weight of 412.33 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,3-diphenoxybenzene.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,3-diphenoxybenzene
PubChem CID139796245
Molecular FormulaC21H14F6O2
Molecular Weight412.33 g/mol
Exact Mass412.09
IUPAC Name1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,3-diphenoxybenzene
SMILESFC(F)(F)C(c1cccc(Oc2ccccc2)c1Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H14F6O2/c22-20(23,24)19(21(25,26)27)16-12-7-13-17(28-14-8-3-1-4-9-14)18(16)29-15-10-5-2-6-11-15/h1-13,19H
InChIKeyKFDOWOQVWRDLOQ-UHFFFAOYSA-N
XLogP7.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-phenoxybenzene
CID 154271060
1-phenoxy-2-[1-(2-phenoxyphenyl)ethyl]benzene
CID 139761762
1,3-diphenoxy-2-phenylbenzene
CID 88611434
2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene
CID 172810146
2-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]phenoxy]aniline
CID 150670036
1,2-diphenoxy-3-propylbenzene
CID 18381159
2-(benzenesulfonyl)-2,2-difluoro-1-(2-phenoxyphenyl)ethanol
CID 19804790
iron;phenoxybenzene
CID 174434720
1,2,4,5-tetrafluoro-3,6-diphenoxybenzene
CID 679714
4-[2-(4-aminophenoxy)-3-(trifluoromethyl)phenoxy]aniline
CID 141214402
1,4-bis(2-phenoxyphenyl)benzene
CID 57271203
(1S)-1-(2-phenoxyphenyl)ethane-1,2-diamine
CID 66518149

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,3-diphenoxybenzene?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,3-diphenoxybenzene (CID 139796245) is 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,3-diphenoxybenzene.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,3-diphenoxybenzene?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,3-diphenoxybenzene is FC(F)(F)C(c1cccc(Oc2ccccc2)c1Oc1ccccc1)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,3-diphenoxybenzene?
The InChIKey is KFDOWOQVWRDLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6O2/c22-20(23,24)19(21(25,26)27)16-12-7-13-17(28-14-8-3-1-4-9-14)18(16)29-15-10-5-2-6-11-15/h1-13,19H.
What are the key properties of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,3-diphenoxybenzene?
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,3-diphenoxybenzene has a molecular weight of 412.33 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,3-diphenoxybenzene is sourced from PubChem (CID 139796245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).