1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol

C3H2ClF5O2 — CID 2736631

IUPAC1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol
SMILESOC(O)(C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C3H2ClF5O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H
InChIKeyKODPWAQOSRGQFM-UHFFFAOYSA-N
MW200.49 g/mol
LogP1.06
Rot. Bonds1

About 1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol

1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol (PubChem CID 2736631) has the molecular formula C3H2ClF5O2 and a molecular weight of 200.49 g/mol. Its IUPAC name is 1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol.

Molecular Properties

Compound Name1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol
PubChem CID2736631
Molecular FormulaC3H2ClF5O2
Molecular Weight200.49 g/mol
Exact Mass199.97
IUPAC Name1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol
SMILESOC(O)(C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C3H2ClF5O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H
InChIKeyKODPWAQOSRGQFM-UHFFFAOYSA-N
XLogP1.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.49
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol?
The IUPAC name of 1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol (CID 2736631) is 1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol.
What is the SMILES notation for 1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol?
The canonical SMILES for 1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol is OC(O)(C(F)(F)F)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol?
The InChIKey is KODPWAQOSRGQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2ClF5O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H.
What are the key properties of 1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol?
1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol has a molecular weight of 200.49 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol is sourced from PubChem (CID 2736631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).