[3-(difluoromethylidene)-2,2-difluoro-6-phenylmethoxycyclohexyl]methoxymethylbenzene

C22H22F4O2 — CID 174524334

IUPAC[3-(difluoromethylidene)-2,2-difluoro-6-phenylmethoxycyclohexyl]methoxymethylbenzene
SMILESFC(F)=C1CCC(OCc2ccccc2)C(COCc2ccccc2)C1(F)F
InChIInChI=1S/C22H22F4O2/c23-21(24)18-11-12-20(28-14-17-9-5-2-6-10-17)19(22(18,25)26)15-27-13-16-7-3-1-4-8-16/h1-10,19-20H,11-15H2
InChIKeyKHQMTSVYYLMBBI-UHFFFAOYSA-N
MW394.41 g/mol
LogP5.98
Rot. Bonds7

About [3-(difluoromethylidene)-2,2-difluoro-6-phenylmethoxycyclohexyl]methoxymethylbenzene

[3-(difluoromethylidene)-2,2-difluoro-6-phenylmethoxycyclohexyl]methoxymethylbenzene (PubChem CID 174524334) has the molecular formula C22H22F4O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is [3-(difluoromethylidene)-2,2-difluoro-6-phenylmethoxycyclohexyl]methoxymethylbenzene.

Molecular Properties

Compound Name[3-(difluoromethylidene)-2,2-difluoro-6-phenylmethoxycyclohexyl]methoxymethylbenzene
PubChem CID174524334
Molecular FormulaC22H22F4O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name[3-(difluoromethylidene)-2,2-difluoro-6-phenylmethoxycyclohexyl]methoxymethylbenzene
SMILESFC(F)=C1CCC(OCc2ccccc2)C(COCc2ccccc2)C1(F)F
InChIInChI=1S/C22H22F4O2/c23-21(24)18-11-12-20(28-14-17-9-5-2-6-10-17)19(22(18,25)26)15-27-13-16-7-3-1-4-8-16/h1-10,19-20H,11-15H2
InChIKeyKHQMTSVYYLMBBI-UHFFFAOYSA-N
XLogP5.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,5S)-3-(difluoromethylidene)-2,2-difluoro-5-phenylmethoxycyclohexyl]methoxymethylbenzene
CID 143047032
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 134971332
3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 123956429
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
(1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10505136
[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]-trimethylsilane
CID 10989341
(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 71010582
(2R,3R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 59911483
(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 16688925

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethylidene)-2,2-difluoro-6-phenylmethoxycyclohexyl]methoxymethylbenzene?
The IUPAC name of [3-(difluoromethylidene)-2,2-difluoro-6-phenylmethoxycyclohexyl]methoxymethylbenzene (CID 174524334) is [3-(difluoromethylidene)-2,2-difluoro-6-phenylmethoxycyclohexyl]methoxymethylbenzene.
What is the SMILES notation for [3-(difluoromethylidene)-2,2-difluoro-6-phenylmethoxycyclohexyl]methoxymethylbenzene?
The canonical SMILES for [3-(difluoromethylidene)-2,2-difluoro-6-phenylmethoxycyclohexyl]methoxymethylbenzene is FC(F)=C1CCC(OCc2ccccc2)C(COCc2ccccc2)C1(F)F.
What is the InChIKey of [3-(difluoromethylidene)-2,2-difluoro-6-phenylmethoxycyclohexyl]methoxymethylbenzene?
The InChIKey is KHQMTSVYYLMBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4O2/c23-21(24)18-11-12-20(28-14-17-9-5-2-6-10-17)19(22(18,25)26)15-27-13-16-7-3-1-4-8-16/h1-10,19-20H,11-15H2.
What are the key properties of [3-(difluoromethylidene)-2,2-difluoro-6-phenylmethoxycyclohexyl]methoxymethylbenzene?
[3-(difluoromethylidene)-2,2-difluoro-6-phenylmethoxycyclohexyl]methoxymethylbenzene has a molecular weight of 394.41 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethylidene)-2,2-difluoro-6-phenylmethoxycyclohexyl]methoxymethylbenzene is sourced from PubChem (CID 174524334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).