(2R,3S)-1,1-difluorohept-6-ene-2,3-diol

C7H12F2O2 — CID 102039194

IUPAC(2R,3S)-1,1-difluorohept-6-ene-2,3-diol
SMILESC=CCC[C@H](O)[C@@H](O)C(F)F
InChIInChI=1S/C7H12F2O2/c1-2-3-4-5(10)6(11)7(8)9/h2,5-7,10-11H,1,3-4H2/t5-,6+/m0/s1
InChIKeyOFFBCSNAGHTWOD-NTSWFWBYSA-N
MW166.17 g/mol
LogP0.94
Rot. Bonds5

About (2R,3S)-1,1-difluorohept-6-ene-2,3-diol

(2R,3S)-1,1-difluorohept-6-ene-2,3-diol (PubChem CID 102039194) has the molecular formula C7H12F2O2 and a molecular weight of 166.17 g/mol. Its IUPAC name is (2R,3S)-1,1-difluorohept-6-ene-2,3-diol.

Molecular Properties

Compound Name(2R,3S)-1,1-difluorohept-6-ene-2,3-diol
PubChem CID102039194
Molecular FormulaC7H12F2O2
Molecular Weight166.17 g/mol
Exact Mass166.08
IUPAC Name(2R,3S)-1,1-difluorohept-6-ene-2,3-diol
SMILESC=CCC[C@H](O)[C@@H](O)C(F)F
InChIInChI=1S/C7H12F2O2/c1-2-3-4-5(10)6(11)7(8)9/h2,5-7,10-11H,1,3-4H2/t5-,6+/m0/s1
InChIKeyOFFBCSNAGHTWOD-NTSWFWBYSA-N
XLogP0.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-Hexene-1,2-diol
CID 2736512
(2S)-Hex-5-ene-1,2-diol
CID 10820506
(2R)-hex-5-ene-1,2-diol
CID 6540285
5,5-Difluoroocta-1,7-diene-3,4-diol
CID 134856254
(3R)-1,1-difluorohept-6-ene-1,3-diol;rutherfordium
CID 134856462
(2S,3S)-3-fluoropent-4-ene-1,2-diol
CID 21671011
1,1,1-Trifluoro-5-hexene-2-ol
CID 10920719
3-Fluoropent-4-ene-1,2-diol
CID 14889033
4,4,5,5,6-Pentafluorohept-6-ene-1,2-diol
CID 20651944
1,1,1-Trifluoro-6-hepten-2-ol
CID 54107602
1,1,1-Trifluorooct-7-en-2-ol
CID 54303988
(2R,3S)-3-fluorohex-5-ene-1,2-diol
CID 56635196

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1,1-difluorohept-6-ene-2,3-diol?
The IUPAC name of (2R,3S)-1,1-difluorohept-6-ene-2,3-diol (CID 102039194) is (2R,3S)-1,1-difluorohept-6-ene-2,3-diol.
What is the SMILES notation for (2R,3S)-1,1-difluorohept-6-ene-2,3-diol?
The canonical SMILES for (2R,3S)-1,1-difluorohept-6-ene-2,3-diol is C=CCC[C@H](O)[C@@H](O)C(F)F.
What is the InChIKey of (2R,3S)-1,1-difluorohept-6-ene-2,3-diol?
The InChIKey is OFFBCSNAGHTWOD-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H12F2O2/c1-2-3-4-5(10)6(11)7(8)9/h2,5-7,10-11H,1,3-4H2/t5-,6+/m0/s1.
What are the key properties of (2R,3S)-1,1-difluorohept-6-ene-2,3-diol?
(2R,3S)-1,1-difluorohept-6-ene-2,3-diol has a molecular weight of 166.17 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1,1-difluorohept-6-ene-2,3-diol is sourced from PubChem (CID 102039194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).