[(1S,5S)-3-(difluoromethylidene)-2,2-difluoro-5-phenylmethoxycyclohexyl]methoxymethylbenzene

C22H22F4O2 — CID 143047032

IUPAC[(1S,5S)-3-(difluoromethylidene)-2,2-difluoro-5-phenylmethoxycyclohexyl]methoxymethylbenzene
SMILESFC(F)=C1C[C@@H](OCc2ccccc2)C[C@@H](COCc2ccccc2)C1(F)F
InChIInChI=1S/C22H22F4O2/c23-21(24)20-12-19(28-14-17-9-5-2-6-10-17)11-18(22(20,25)26)15-27-13-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2/t18-,19-/m0/s1
InChIKeyCZSFKACBKHWASP-OALUTQOASA-N
MW394.41 g/mol
LogP5.98
Rot. Bonds7

About [(1S,5S)-3-(difluoromethylidene)-2,2-difluoro-5-phenylmethoxycyclohexyl]methoxymethylbenzene

[(1S,5S)-3-(difluoromethylidene)-2,2-difluoro-5-phenylmethoxycyclohexyl]methoxymethylbenzene (PubChem CID 143047032) has the molecular formula C22H22F4O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is [(1S,5S)-3-(difluoromethylidene)-2,2-difluoro-5-phenylmethoxycyclohexyl]methoxymethylbenzene.

Molecular Properties

Compound Name[(1S,5S)-3-(difluoromethylidene)-2,2-difluoro-5-phenylmethoxycyclohexyl]methoxymethylbenzene
PubChem CID143047032
Molecular FormulaC22H22F4O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name[(1S,5S)-3-(difluoromethylidene)-2,2-difluoro-5-phenylmethoxycyclohexyl]methoxymethylbenzene
SMILESFC(F)=C1C[C@@H](OCc2ccccc2)C[C@@H](COCc2ccccc2)C1(F)F
InChIInChI=1S/C22H22F4O2/c23-21(24)20-12-19(28-14-17-9-5-2-6-10-17)11-18(22(20,25)26)15-27-13-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2/t18-,19-/m0/s1
InChIKeyCZSFKACBKHWASP-OALUTQOASA-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

[3-(difluoromethylidene)-2,2-difluoro-6-phenylmethoxycyclohexyl]methoxymethylbenzene
CID 174524334
4-(phenylmethoxymethyl)cyclopentane-1,2-diol
CID 12717277
2-[3-(phenylmethoxymethyl)cyclobutyl]oxyethanamine
CID 166118396
2-[3-(phenylmethoxymethyl)cyclobutyl]oxyacetic acid
CID 155437936
3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 123956429
(6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol
CID 146358765
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
3,3-difluoro-4-(phenylmethoxymethyl)piperidin-2-one
CID 46176677
trans-(1R,2R)-4-(phenylmethoxymethyl)cyclopentane-1,2-diamine
CID 57481680
3-phenylmethoxycyclobutane-1,1-diol
CID 170382479
1-[(1S,3S,5S)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene
CID 126714959
(1S,2S,4R)-2-fluoro-4-phenylmethoxycyclopentan-1-ol
CID 67957108

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3-(difluoromethylidene)-2,2-difluoro-5-phenylmethoxycyclohexyl]methoxymethylbenzene?
The IUPAC name of [(1S,5S)-3-(difluoromethylidene)-2,2-difluoro-5-phenylmethoxycyclohexyl]methoxymethylbenzene (CID 143047032) is [(1S,5S)-3-(difluoromethylidene)-2,2-difluoro-5-phenylmethoxycyclohexyl]methoxymethylbenzene.
What is the SMILES notation for [(1S,5S)-3-(difluoromethylidene)-2,2-difluoro-5-phenylmethoxycyclohexyl]methoxymethylbenzene?
The canonical SMILES for [(1S,5S)-3-(difluoromethylidene)-2,2-difluoro-5-phenylmethoxycyclohexyl]methoxymethylbenzene is FC(F)=C1C[C@@H](OCc2ccccc2)C[C@@H](COCc2ccccc2)C1(F)F.
What is the InChIKey of [(1S,5S)-3-(difluoromethylidene)-2,2-difluoro-5-phenylmethoxycyclohexyl]methoxymethylbenzene?
The InChIKey is CZSFKACBKHWASP-OALUTQOASA-N. The full InChI is InChI=1S/C22H22F4O2/c23-21(24)20-12-19(28-14-17-9-5-2-6-10-17)11-18(22(20,25)26)15-27-13-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2/t18-,19-/m0/s1.
What are the key properties of [(1S,5S)-3-(difluoromethylidene)-2,2-difluoro-5-phenylmethoxycyclohexyl]methoxymethylbenzene?
[(1S,5S)-3-(difluoromethylidene)-2,2-difluoro-5-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 [(1S,5S)-3-(difluoromethylidene)-2,2-difluoro-5-phenylmethoxycyclohexyl]methoxymethylbenzene is sourced from PubChem (CID 143047032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).