(1S,2R,3S,5S)-3-(difluoromethyl)-5-propan-2-ylcyclopentane-1,2-diol

C9H16F2O2 — CID 58519635

IUPAC(1S,2R,3S,5S)-3-(difluoromethyl)-5-propan-2-ylcyclopentane-1,2-diol
SMILESCC(C)[C@@H]1C[C@H](C(F)F)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H16F2O2/c1-4(2)5-3-6(9(10)11)8(13)7(5)12/h4-9,12-13H,3H2,1-2H3/t5-,6-,7-,8+/m0/s1
InChIKeyDYFPKGWZQWGITO-DKXJUACHSA-N
MW194.22 g/mol
LogP1.27
Rot. Bonds2

About (1S,2R,3S,5S)-3-(difluoromethyl)-5-propan-2-ylcyclopentane-1,2-diol

(1S,2R,3S,5S)-3-(difluoromethyl)-5-propan-2-ylcyclopentane-1,2-diol (PubChem CID 58519635) has the molecular formula C9H16F2O2 and a molecular weight of 194.22 g/mol. Its IUPAC name is (1S,2R,3S,5S)-3-(difluoromethyl)-5-propan-2-ylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5S)-3-(difluoromethyl)-5-propan-2-ylcyclopentane-1,2-diol
PubChem CID58519635
Molecular FormulaC9H16F2O2
Molecular Weight194.22 g/mol
Exact Mass194.11
IUPAC Name(1S,2R,3S,5S)-3-(difluoromethyl)-5-propan-2-ylcyclopentane-1,2-diol
SMILESCC(C)[C@@H]1C[C@H](C(F)F)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H16F2O2/c1-4(2)5-3-6(9(10)11)8(13)7(5)12/h4-9,12-13H,3H2,1-2H3/t5-,6-,7-,8+/m0/s1
InChIKeyDYFPKGWZQWGITO-DKXJUACHSA-N
XLogP1.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5S)-3-(difluoromethyl)-5-propan-2-ylcyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5S)-3-(difluoromethyl)-5-propan-2-ylcyclopentane-1,2-diol (CID 58519635) is (1S,2R,3S,5S)-3-(difluoromethyl)-5-propan-2-ylcyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5S)-3-(difluoromethyl)-5-propan-2-ylcyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5S)-3-(difluoromethyl)-5-propan-2-ylcyclopentane-1,2-diol is CC(C)[C@@H]1C[C@H](C(F)F)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3S,5S)-3-(difluoromethyl)-5-propan-2-ylcyclopentane-1,2-diol?
The InChIKey is DYFPKGWZQWGITO-DKXJUACHSA-N. The full InChI is InChI=1S/C9H16F2O2/c1-4(2)5-3-6(9(10)11)8(13)7(5)12/h4-9,12-13H,3H2,1-2H3/t5-,6-,7-,8+/m0/s1.
What are the key properties of (1S,2R,3S,5S)-3-(difluoromethyl)-5-propan-2-ylcyclopentane-1,2-diol?
(1S,2R,3S,5S)-3-(difluoromethyl)-5-propan-2-ylcyclopentane-1,2-diol has a molecular weight of 194.22 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5S)-3-(difluoromethyl)-5-propan-2-ylcyclopentane-1,2-diol is sourced from PubChem (CID 58519635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).