(1S,2S,3S,6S)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol

C7H11F2NO3 — CID 146370704

IUPAC(1S,2S,3S,6S)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol
SMILESN[C@H]1C=C(C(F)F)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H11F2NO3/c8-7(9)2-1-3(10)5(12)6(13)4(2)11/h1,3-7,11-13H,10H2/t3-,4-,5-,6-/m0/s1
InChIKeyBJVKZNSFZGYPPF-BXKVDMCESA-N
MW195.17 g/mol
LogP-1.40
Rot. Bonds1

About (1S,2S,3S,6S)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol

(1S,2S,3S,6S)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 146370704) has the molecular formula C7H11F2NO3 and a molecular weight of 195.17 g/mol. Its IUPAC name is (1S,2S,3S,6S)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3S,6S)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID146370704
Molecular FormulaC7H11F2NO3
Molecular Weight195.17 g/mol
Exact Mass195.07
IUPAC Name(1S,2S,3S,6S)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol
SMILESN[C@H]1C=C(C(F)F)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H11F2NO3/c8-7(9)2-1-3(10)5(12)6(13)4(2)11/h1,3-7,11-13H,10H2/t3-,4-,5-,6-/m0/s1
InChIKeyBJVKZNSFZGYPPF-BXKVDMCESA-N
XLogP-1.40
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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,2S,3S,6S)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,2S,3S,6S)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol (CID 146370704) is (1S,2S,3S,6S)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,2S,3S,6S)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,2S,3S,6S)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol is N[C@H]1C=C(C(F)F)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3S,6S)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is BJVKZNSFZGYPPF-BXKVDMCESA-N. The full InChI is InChI=1S/C7H11F2NO3/c8-7(9)2-1-3(10)5(12)6(13)4(2)11/h1,3-7,11-13H,10H2/t3-,4-,5-,6-/m0/s1.
What are the key properties of (1S,2S,3S,6S)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol?
(1S,2S,3S,6S)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 195.17 g/mol, XLogP of -1.40, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6S)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 146370704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).