(1S,2R,3S)-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol

C7H11FO3 — CID 146398622

IUPAC(1S,2R,3S)-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
SMILESO[C@@H]1[C@@H](O)CC=C(CF)[C@@H]1O
InChIInChI=1S/C7H11FO3/c8-3-4-1-2-5(9)7(11)6(4)10/h1,5-7,9-11H,2-3H2/t5-,6-,7+/m0/s1
InChIKeyMEBSLUGPALOYNO-LYFYHCNISA-N
MW162.16 g/mol
LogP-0.63
Rot. Bonds1

About (1S,2R,3S)-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol

(1S,2R,3S)-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 146398622) has the molecular formula C7H11FO3 and a molecular weight of 162.16 g/mol. Its IUPAC name is (1S,2R,3S)-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,2R,3S)-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID146398622
Molecular FormulaC7H11FO3
Molecular Weight162.16 g/mol
Exact Mass162.07
IUPAC Name(1S,2R,3S)-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
SMILESO[C@@H]1[C@@H](O)CC=C(CF)[C@@H]1O
InChIInChI=1S/C7H11FO3/c8-3-4-1-2-5(9)7(11)6(4)10/h1,5-7,9-11H,2-3H2/t5-,6-,7+/m0/s1
InChIKeyMEBSLUGPALOYNO-LYFYHCNISA-N
XLogP-0.63
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,2R,3S)-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol (CID 146398622) is (1S,2R,3S)-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,2R,3S)-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,2R,3S)-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol is O[C@@H]1[C@@H](O)CC=C(CF)[C@@H]1O.
What is the InChIKey of (1S,2R,3S)-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is MEBSLUGPALOYNO-LYFYHCNISA-N. The full InChI is InChI=1S/C7H11FO3/c8-3-4-1-2-5(9)7(11)6(4)10/h1,5-7,9-11H,2-3H2/t5-,6-,7+/m0/s1.
What are the key properties of (1S,2R,3S)-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol?
(1S,2R,3S)-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 162.16 g/mol, XLogP of -0.63, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 146398622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).