[5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalen-3a-yl]methanol

C13H22F2O2 — CID 175637073

IUPAC[5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalen-3a-yl]methanol
SMILESCC(C)OCC12CCCC1(CO)CC(F)(F)C2
InChIInChI=1S/C13H22F2O2/c1-10(2)17-9-12-5-3-4-11(12,8-16)6-13(14,15)7-12/h10,16H,3-9H2,1-2H3
InChIKeyUZVFZFFIPINRKF-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.99
Rot. Bonds4

About [5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalen-3a-yl]methanol

[5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalen-3a-yl]methanol (PubChem CID 175637073) has the molecular formula C13H22F2O2 and a molecular weight of 248.31 g/mol. Its IUPAC name is [5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalen-3a-yl]methanol.

Molecular Properties

Compound Name[5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalen-3a-yl]methanol
PubChem CID175637073
Molecular FormulaC13H22F2O2
Molecular Weight248.31 g/mol
Exact Mass248.16
IUPAC Name[5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalen-3a-yl]methanol
SMILESCC(C)OCC12CCCC1(CO)CC(F)(F)C2
InChIInChI=1S/C13H22F2O2/c1-10(2)17-9-12-5-3-4-11(12,8-16)6-13(14,15)7-12/h10,16H,3-9H2,1-2H3
InChIKeyUZVFZFFIPINRKF-UHFFFAOYSA-N
XLogP2.99
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-bis(propan-2-yloxymethyl)cyclobutane
CID 141062345
1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane
CID 65007526
[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]methanol
CID 121207762
[1-(methylsulfanylmethyl)cyclobutyl]methanol
CID 139383517
1-(chloromethyl)-1-(propan-2-yloxymethyl)cyclopentane
CID 165446225
N-methyl-N-[[1-(propan-2-yloxymethyl)cyclobutyl]methyl]propan-2-amine
CID 157114604
1-fluoro-3-(propan-2-yloxymethyl)bicyclo[1.1.1]pentane
CID 172528840
[1-[[methyl(2-propan-2-yloxyethyl)amino]methyl]cyclopentyl]methanol
CID 81074081
4-fluoro-1-[[1-(propan-2-yloxymethyl)cyclobutyl]methyl]piperidine
CID 177010231
1-(4,4-difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane
CID 58275621
[1-(hydroxymethyl)cyclobutyl]methyl 2,2-difluoropropanoate
CID 59602505
[1-methyl-2-(propan-2-yloxymethyl)pyrrolidin-2-yl]methanol
CID 169202555

Frequently Asked Questions

What is the IUPAC name of [5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalen-3a-yl]methanol?
The IUPAC name of [5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalen-3a-yl]methanol (CID 175637073) is [5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalen-3a-yl]methanol.
What is the SMILES notation for [5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalen-3a-yl]methanol?
The canonical SMILES for [5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalen-3a-yl]methanol is CC(C)OCC12CCCC1(CO)CC(F)(F)C2.
What is the InChIKey of [5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalen-3a-yl]methanol?
The InChIKey is UZVFZFFIPINRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O2/c1-10(2)17-9-12-5-3-4-11(12,8-16)6-13(14,15)7-12/h10,16H,3-9H2,1-2H3.
What are the key properties of [5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalen-3a-yl]methanol?
[5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalen-3a-yl]methanol has a molecular weight of 248.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalen-3a-yl]methanol is sourced from PubChem (CID 175637073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).