(1R,2S,5S)-5-amino-3-(fluoromethyl)cyclohex-3-ene-1,2-diol

C7H12FNO2 — CID 167103857

IUPAC(1R,2S,5S)-5-amino-3-(fluoromethyl)cyclohex-3-ene-1,2-diol
SMILESN[C@@H]1C=C(CF)[C@H](O)[C@H](O)C1
InChIInChI=1S/C7H12FNO2/c8-3-4-1-5(9)2-6(10)7(4)11/h1,5-7,10-11H,2-3,9H2/t5-,6-,7+/m1/s1
InChIKeyWPNMVKPLDKCXRG-QYNIQEEDSA-N
MW161.18 g/mol
LogP-0.66
Rot. Bonds1

About (1R,2S,5S)-5-amino-3-(fluoromethyl)cyclohex-3-ene-1,2-diol

(1R,2S,5S)-5-amino-3-(fluoromethyl)cyclohex-3-ene-1,2-diol (PubChem CID 167103857) has the molecular formula C7H12FNO2 and a molecular weight of 161.18 g/mol. Its IUPAC name is (1R,2S,5S)-5-amino-3-(fluoromethyl)cyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2S,5S)-5-amino-3-(fluoromethyl)cyclohex-3-ene-1,2-diol
PubChem CID167103857
Molecular FormulaC7H12FNO2
Molecular Weight161.18 g/mol
Exact Mass161.09
IUPAC Name(1R,2S,5S)-5-amino-3-(fluoromethyl)cyclohex-3-ene-1,2-diol
SMILESN[C@@H]1C=C(CF)[C@H](O)[C@H](O)C1
InChIInChI=1S/C7H12FNO2/c8-3-4-1-5(9)2-6(10)7(4)11/h1,5-7,10-11H,2-3,9H2/t5-,6-,7+/m1/s1
InChIKeyWPNMVKPLDKCXRG-QYNIQEEDSA-N
XLogP-0.66
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 5-0.66
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 (1R,2S,5S)-5-amino-3-(fluoromethyl)cyclohex-3-ene-1,2-diol?
The IUPAC name of (1R,2S,5S)-5-amino-3-(fluoromethyl)cyclohex-3-ene-1,2-diol (CID 167103857) is (1R,2S,5S)-5-amino-3-(fluoromethyl)cyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1R,2S,5S)-5-amino-3-(fluoromethyl)cyclohex-3-ene-1,2-diol?
The canonical SMILES for (1R,2S,5S)-5-amino-3-(fluoromethyl)cyclohex-3-ene-1,2-diol is N[C@@H]1C=C(CF)[C@H](O)[C@H](O)C1.
What is the InChIKey of (1R,2S,5S)-5-amino-3-(fluoromethyl)cyclohex-3-ene-1,2-diol?
The InChIKey is WPNMVKPLDKCXRG-QYNIQEEDSA-N. The full InChI is InChI=1S/C7H12FNO2/c8-3-4-1-5(9)2-6(10)7(4)11/h1,5-7,10-11H,2-3,9H2/t5-,6-,7+/m1/s1.
What are the key properties of (1R,2S,5S)-5-amino-3-(fluoromethyl)cyclohex-3-ene-1,2-diol?
(1R,2S,5S)-5-amino-3-(fluoromethyl)cyclohex-3-ene-1,2-diol has a molecular weight of 161.18 g/mol, XLogP of -0.66, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-5-amino-3-(fluoromethyl)cyclohex-3-ene-1,2-diol is sourced from PubChem (CID 167103857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).