4,4-difluoro-3-methyl-5-propan-2-ylcyclopentane-1,2-diol

C9H16F2O2 — CID 118544192

IUPAC4,4-difluoro-3-methyl-5-propan-2-ylcyclopentane-1,2-diol
SMILESCC(C)C1C(O)C(O)C(C)C1(F)F
InChIInChI=1S/C9H16F2O2/c1-4(2)6-8(13)7(12)5(3)9(6,10)11/h4-8,12-13H,1-3H3
InChIKeyIITNOXNHFIVTCK-UHFFFAOYSA-N
MW194.22 g/mol
LogP1.27
Rot. Bonds1

About 4,4-difluoro-3-methyl-5-propan-2-ylcyclopentane-1,2-diol

4,4-difluoro-3-methyl-5-propan-2-ylcyclopentane-1,2-diol (PubChem CID 118544192) has the molecular formula C9H16F2O2 and a molecular weight of 194.22 g/mol. Its IUPAC name is 4,4-difluoro-3-methyl-5-propan-2-ylcyclopentane-1,2-diol.

Molecular Properties

Compound Name4,4-difluoro-3-methyl-5-propan-2-ylcyclopentane-1,2-diol
PubChem CID118544192
Molecular FormulaC9H16F2O2
Molecular Weight194.22 g/mol
Exact Mass194.11
IUPAC Name4,4-difluoro-3-methyl-5-propan-2-ylcyclopentane-1,2-diol
SMILESCC(C)C1C(O)C(O)C(C)C1(F)F
InChIInChI=1S/C9H16F2O2/c1-4(2)6-8(13)7(12)5(3)9(6,10)11/h4-8,12-13H,1-3H3
InChIKeyIITNOXNHFIVTCK-UHFFFAOYSA-N
XLogP1.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R,3S,5S)-3-(difluoromethyl)-5-propan-2-ylcyclopentane-1,2-diol
CID 58519635
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-methyl-1-(trifluoromethyl)cyclopentane-1,2-diol
CID 59796263
(1R,2S,4S)-4-(difluoromethyl)-2-propan-2-ylcyclopentan-1-ol
CID 89101071
(1S,2R,3S,5R)-3-(difluoromethyl)-5-methylcyclopentane-1,2-diol
CID 89651934
(1S,2R,3S,5S)-3-(2-fluoropropan-2-yl)-5-propan-2-ylcyclopentane-1,2-diol
CID 90365848
(1S,2R,3S,5S)-3-(1,1-difluoroethyl)-5-propan-2-ylcyclopentane-1,2-diol
CID 90365851
(1S,2R,3S,5R)-3-(1,1-difluoroethyl)-5-methylcyclopentane-1,2-diol
CID 90368845
(1S,2R,3S,5R)-3-(2-fluoropropan-2-yl)-5-methylcyclopentane-1,2-diol
CID 90369024
3-(1,1-Difluoroethyl)-5-ethylcyclopentane-1,2-diol
CID 123656436
3-Fluoro-3-propan-2-ylcyclopentane-1,2-diol
CID 123699960
1,2-Difluoro-3,5-di(propan-2-yl)cyclopentane-1,2-diol
CID 129040629
3,5-Difluoro-3,5-di(propan-2-yl)cyclopentane-1,2-diol
CID 129040635

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-methyl-5-propan-2-ylcyclopentane-1,2-diol?
The IUPAC name of 4,4-difluoro-3-methyl-5-propan-2-ylcyclopentane-1,2-diol (CID 118544192) is 4,4-difluoro-3-methyl-5-propan-2-ylcyclopentane-1,2-diol.
What is the SMILES notation for 4,4-difluoro-3-methyl-5-propan-2-ylcyclopentane-1,2-diol?
The canonical SMILES for 4,4-difluoro-3-methyl-5-propan-2-ylcyclopentane-1,2-diol is CC(C)C1C(O)C(O)C(C)C1(F)F.
What is the InChIKey of 4,4-difluoro-3-methyl-5-propan-2-ylcyclopentane-1,2-diol?
The InChIKey is IITNOXNHFIVTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O2/c1-4(2)6-8(13)7(12)5(3)9(6,10)11/h4-8,12-13H,1-3H3.
What are the key properties of 4,4-difluoro-3-methyl-5-propan-2-ylcyclopentane-1,2-diol?
4,4-difluoro-3-methyl-5-propan-2-ylcyclopentane-1,2-diol has a molecular weight of 194.22 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methyl-5-propan-2-ylcyclopentane-1,2-diol is sourced from PubChem (CID 118544192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).