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

C7H12FNO3 — CID 142463392

IUPAC(1S,2S,3R,6R)-6-amino-1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
SMILESN[C@@H]1C=C[C@@H](O)[C@H](O)[C@]1(O)CF
InChIInChI=1S/C7H12FNO3/c8-3-7(12)5(9)2-1-4(10)6(7)11/h1-2,4-6,10-12H,3,9H2/t4-,5-,6+,7+/m1/s1
InChIKeyBPTVSHVXLPUXAO-JWXFUTCRSA-N
MW177.18 g/mol
LogP-1.69
Rot. Bonds1

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

(1S,2S,3R,6R)-6-amino-1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 142463392) has the molecular formula C7H12FNO3 and a molecular weight of 177.18 g/mol. Its IUPAC name is (1S,2S,3R,6R)-6-amino-1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3R,6R)-6-amino-1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID142463392
Molecular FormulaC7H12FNO3
Molecular Weight177.18 g/mol
Exact Mass177.08
IUPAC Name(1S,2S,3R,6R)-6-amino-1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
SMILESN[C@@H]1C=C[C@@H](O)[C@H](O)[C@]1(O)CF
InChIInChI=1S/C7H12FNO3/c8-3-7(12)5(9)2-1-4(10)6(7)11/h1-2,4-6,10-12H,3,9H2/t4-,5-,6+,7+/m1/s1
InChIKeyBPTVSHVXLPUXAO-JWXFUTCRSA-N
XLogP-1.69
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,6R)-6-amino-1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol with MolForge

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Related Compounds

6-Aminocyclohex-4-ene-1,2,3-triol
CID 12303821
6-Amino-4-methyl-cyclohex-4-ene-1,2,3-triol
CID 44377594
(1S,2S,3R,6S)-6-Aminocyclohex-4-ene-1,2,3-triol
CID 16043236
(1R,2S,3R,6S)-6-Aminocyclohex-4-ene-1,2,3-triol
CID 45078911
(1S,2S,3R,6R)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 146370691
(1S,2S,3R,6S)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 146370692
(1S,2S,3S,6R)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 146370694
(1S,2S,3R,6S)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 146370695
(1S,2S,3S,6S)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 146370696
(1S,2S,3S,6R)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 146370703
(1S,2S,3S,6S)-6-amino-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 146370704
(1S,2S,3R,6R)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 146370708

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6R)-6-amino-1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,2S,3R,6R)-6-amino-1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol (CID 142463392) is (1S,2S,3R,6R)-6-amino-1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,2S,3R,6R)-6-amino-1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,2S,3R,6R)-6-amino-1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol is N[C@@H]1C=C[C@@H](O)[C@H](O)[C@]1(O)CF.
What is the InChIKey of (1S,2S,3R,6R)-6-amino-1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is BPTVSHVXLPUXAO-JWXFUTCRSA-N. The full InChI is InChI=1S/C7H12FNO3/c8-3-7(12)5(9)2-1-4(10)6(7)11/h1-2,4-6,10-12H,3,9H2/t4-,5-,6+,7+/m1/s1.
What are the key properties of (1S,2S,3R,6R)-6-amino-1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol?
(1S,2S,3R,6R)-6-amino-1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 177.18 g/mol, XLogP of -1.69, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6R)-6-amino-1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 142463392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).