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

C7H12FNO3 — CID 153453923

IUPAC(1S,2S,3R)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
SMILESNC1C=C(CF)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H12FNO3/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-7,10-12H,2,9H2/t4?,5-,6+,7+/m1/s1
InChIKeyXNFHKXWBWOFCJM-TUCDFXNSSA-N
MW177.17 g/mol
LogP-1.69
Rot. Bonds1

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

(1S,2S,3R)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 153453923) has the molecular formula C7H12FNO3 and a molecular weight of 177.17 g/mol. Its IUPAC name is (1S,2S,3R)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3R)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID153453923
Molecular FormulaC7H12FNO3
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Name(1S,2S,3R)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
SMILESNC1C=C(CF)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H12FNO3/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-7,10-12H,2,9H2/t4?,5-,6+,7+/m1/s1
InChIKeyXNFHKXWBWOFCJM-TUCDFXNSSA-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 ≤ 500177.17
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)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol with MolForge

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Related Compounds

Valienamine
CID 193758
6-Aminocyclohex-4-ene-1,2,3-triol
CID 12303821
6-Amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 4197136
1-Amino-2,3-Dihydroxy-5-Hydroxymethyl Cyclohex-5-Ene
CID 5287612
(1s,2s,3r,6r)-6-Amino-4-(Hydroxymethyl)cyclohex-4-Ene-1,2,3-Triol
CID 49867127
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
3-Amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol
CID 5193336
(1S,2R,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 13036926
(1R,2S,3R,6S)-6-Aminocyclohex-4-ene-1,2,3-triol
CID 45078911
5-Amino-2-(trifluoromethyl)cyclohex-2-en-1-ol
CID 67554949
(1S,2S,3R,6R)-6-amino-1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 142463392

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,2S,3R)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol (CID 153453923) is (1S,2S,3R)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,2S,3R)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,2S,3R)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol is NC1C=C(CF)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3R)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is XNFHKXWBWOFCJM-TUCDFXNSSA-N. The full InChI is InChI=1S/C7H12FNO3/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-7,10-12H,2,9H2/t4?,5-,6+,7+/m1/s1.
What are the key properties of (1S,2S,3R)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol?
(1S,2S,3R)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 177.17 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)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 153453923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).