1,2-bis[1-[(2,6-difluorophenyl)methyl]cyclobutyl]ethane-1,2-diol

C24H26F4O2 — CID 69233042

IUPAC1,2-bis[1-[(2,6-difluorophenyl)methyl]cyclobutyl]ethane-1,2-diol
SMILESOC(C(O)C1(Cc2c(F)cccc2F)CCC1)C1(Cc2c(F)cccc2F)CCC1
InChIInChI=1S/C24H26F4O2/c25-17-5-1-6-18(26)15(17)13-23(9-3-10-23)21(29)22(30)24(11-4-12-24)14-16-19(27)7-2-8-20(16)28/h1-2,5-8,21-22,29-30H,3-4,9-14H2
InChIKeyUSMMMLDMRCOOBX-UHFFFAOYSA-N
MW422.46 g/mol
LogP5.09
Rot. Bonds7

About 1,2-bis[1-[(2,6-difluorophenyl)methyl]cyclobutyl]ethane-1,2-diol

1,2-bis[1-[(2,6-difluorophenyl)methyl]cyclobutyl]ethane-1,2-diol (PubChem CID 69233042) has the molecular formula C24H26F4O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1,2-bis[1-[(2,6-difluorophenyl)methyl]cyclobutyl]ethane-1,2-diol.

Molecular Properties

Compound Name1,2-bis[1-[(2,6-difluorophenyl)methyl]cyclobutyl]ethane-1,2-diol
PubChem CID69233042
Molecular FormulaC24H26F4O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name1,2-bis[1-[(2,6-difluorophenyl)methyl]cyclobutyl]ethane-1,2-diol
SMILESOC(C(O)C1(Cc2c(F)cccc2F)CCC1)C1(Cc2c(F)cccc2F)CCC1
InChIInChI=1S/C24H26F4O2/c25-17-5-1-6-18(26)15(17)13-23(9-3-10-23)21(29)22(30)24(11-4-12-24)14-16-19(27)7-2-8-20(16)28/h1-2,5-8,21-22,29-30H,3-4,9-14H2
InChIKeyUSMMMLDMRCOOBX-UHFFFAOYSA-N
XLogP5.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.46
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2-chloro-6-fluorophenyl)-1-hydroxyethyl]cyclopentan-1-ol
CID 103448325
[1-[(2-chloro-6-fluorophenyl)methyl]cyclobutyl]methanol
CID 66024328
1-[(2,6-difluorophenyl)methyl]-4,4-dimethylcyclohexan-1-ol
CID 114931035
4-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-ol
CID 114930983
[1-[amino-(2-fluorophenyl)methyl]cyclobutyl]methanol
CID 116944249
[1-[(2-chloro-6-fluorophenyl)methyl]cyclopentyl]methanol
CID 66026117
[3-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 114934841
1-[(2,6-difluorophenyl)methyl]pyrrolidin-1-ium
CID 2247087
[1-(aminomethyl)cyclohexyl]-(2-chloro-6-fluorophenyl)methanol
CID 79134631
3-benzyl-3-[(2,6-difluorophenyl)methyl]azetidine
CID 114935042
1-[(2,3-difluorophenyl)-hydroxymethyl]cyclopentan-1-ol
CID 103448384
1-[(2,6-difluorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 114931200

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[1-[(2,6-difluorophenyl)methyl]cyclobutyl]ethane-1,2-diol?
The IUPAC name of 1,2-bis[1-[(2,6-difluorophenyl)methyl]cyclobutyl]ethane-1,2-diol (CID 69233042) is 1,2-bis[1-[(2,6-difluorophenyl)methyl]cyclobutyl]ethane-1,2-diol.
What is the SMILES notation for 1,2-bis[1-[(2,6-difluorophenyl)methyl]cyclobutyl]ethane-1,2-diol?
The canonical SMILES for 1,2-bis[1-[(2,6-difluorophenyl)methyl]cyclobutyl]ethane-1,2-diol is OC(C(O)C1(Cc2c(F)cccc2F)CCC1)C1(Cc2c(F)cccc2F)CCC1.
What is the InChIKey of 1,2-bis[1-[(2,6-difluorophenyl)methyl]cyclobutyl]ethane-1,2-diol?
The InChIKey is USMMMLDMRCOOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4O2/c25-17-5-1-6-18(26)15(17)13-23(9-3-10-23)21(29)22(30)24(11-4-12-24)14-16-19(27)7-2-8-20(16)28/h1-2,5-8,21-22,29-30H,3-4,9-14H2.
What are the key properties of 1,2-bis[1-[(2,6-difluorophenyl)methyl]cyclobutyl]ethane-1,2-diol?
1,2-bis[1-[(2,6-difluorophenyl)methyl]cyclobutyl]ethane-1,2-diol has a molecular weight of 422.46 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[1-[(2,6-difluorophenyl)methyl]cyclobutyl]ethane-1,2-diol is sourced from PubChem (CID 69233042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).