(1S,2R,3S,5R)-3-(1,1-difluoroethyl)-5-methylcyclopentane-1,2-diol

C8H14F2O2 — CID 90368845

IUPAC(1S,2R,3S,5R)-3-(1,1-difluoroethyl)-5-methylcyclopentane-1,2-diol
SMILESC[C@@H]1C[C@H](C(C)(F)F)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H14F2O2/c1-4-3-5(8(2,9)10)7(12)6(4)11/h4-7,11-12H,3H2,1-2H3/t4-,5+,6+,7-/m1/s1
InChIKeyVUDKOXMQSOCERH-JRTVQGFMSA-N
MW180.19 g/mol
LogP1.02
Rot. Bonds1

About (1S,2R,3S,5R)-3-(1,1-difluoroethyl)-5-methylcyclopentane-1,2-diol

(1S,2R,3S,5R)-3-(1,1-difluoroethyl)-5-methylcyclopentane-1,2-diol (PubChem CID 90368845) has the molecular formula C8H14F2O2 and a molecular weight of 180.19 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-(1,1-difluoroethyl)-5-methylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-(1,1-difluoroethyl)-5-methylcyclopentane-1,2-diol
PubChem CID90368845
Molecular FormulaC8H14F2O2
Molecular Weight180.19 g/mol
Exact Mass180.10
IUPAC Name(1S,2R,3S,5R)-3-(1,1-difluoroethyl)-5-methylcyclopentane-1,2-diol
SMILESC[C@@H]1C[C@H](C(C)(F)F)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H14F2O2/c1-4-3-5(8(2,9)10)7(12)6(4)11/h4-7,11-12H,3H2,1-2H3/t4-,5+,6+,7-/m1/s1
InChIKeyVUDKOXMQSOCERH-JRTVQGFMSA-N
XLogP1.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-(1,1-difluoroethyl)-5-methylcyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-(1,1-difluoroethyl)-5-methylcyclopentane-1,2-diol (CID 90368845) is (1S,2R,3S,5R)-3-(1,1-difluoroethyl)-5-methylcyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-(1,1-difluoroethyl)-5-methylcyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-(1,1-difluoroethyl)-5-methylcyclopentane-1,2-diol is C[C@@H]1C[C@H](C(C)(F)F)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3S,5R)-3-(1,1-difluoroethyl)-5-methylcyclopentane-1,2-diol?
The InChIKey is VUDKOXMQSOCERH-JRTVQGFMSA-N. The full InChI is InChI=1S/C8H14F2O2/c1-4-3-5(8(2,9)10)7(12)6(4)11/h4-7,11-12H,3H2,1-2H3/t4-,5+,6+,7-/m1/s1.
What are the key properties of (1S,2R,3S,5R)-3-(1,1-difluoroethyl)-5-methylcyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-(1,1-difluoroethyl)-5-methylcyclopentane-1,2-diol has a molecular weight of 180.19 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-(1,1-difluoroethyl)-5-methylcyclopentane-1,2-diol is sourced from PubChem (CID 90368845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).