3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol

C9H6ClF5O2 — CID 171862548

IUPAC3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol
SMILESOC(CCl)C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H6ClF5O2/c10-1-2(16)9(17)3-4(11)6(13)8(15)7(14)5(3)12/h2,9,16-17H,1H2
InChIKeyXPRXGKQEHBUDIZ-UHFFFAOYSA-N
MW276.59 g/mol
LogP2.02
Rot. Bonds3

About 3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol

3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol (PubChem CID 171862548) has the molecular formula C9H6ClF5O2 and a molecular weight of 276.59 g/mol. Its IUPAC name is 3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol
PubChem CID171862548
Molecular FormulaC9H6ClF5O2
Molecular Weight276.59 g/mol
Exact Mass276.00
IUPAC Name3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol
SMILESOC(CCl)C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H6ClF5O2/c10-1-2(16)9(17)3-4(11)6(13)8(15)7(14)5(3)12/h2,9,16-17H,1H2
InChIKeyXPRXGKQEHBUDIZ-UHFFFAOYSA-N
XLogP2.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.59
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol (CID 171862548) is 3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol is OC(CCl)C(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol?
The InChIKey is XPRXGKQEHBUDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF5O2/c10-1-2(16)9(17)3-4(11)6(13)8(15)7(14)5(3)12/h2,9,16-17H,1H2.
What are the key properties of 3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol?
3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol has a molecular weight of 276.59 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol is sourced from PubChem (CID 171862548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).