(1S,2S,3S)-3-amino-5-(fluoromethyl)cyclohex-4-ene-1,2-diol

C7H12FNO2 — CID 146399095

IUPAC(1S,2S,3S)-3-amino-5-(fluoromethyl)cyclohex-4-ene-1,2-diol
SMILESN[C@H]1C=C(CF)C[C@H](O)[C@H]1O
InChIInChI=1S/C7H12FNO2/c8-3-4-1-5(9)7(11)6(10)2-4/h1,5-7,10-11H,2-3,9H2/t5-,6-,7-/m0/s1
InChIKeyUNGQZRBSDPSKSF-ACZMJKKPSA-N
MW161.18 g/mol
LogP-0.66
Rot. Bonds1

About (1S,2S,3S)-3-amino-5-(fluoromethyl)cyclohex-4-ene-1,2-diol

(1S,2S,3S)-3-amino-5-(fluoromethyl)cyclohex-4-ene-1,2-diol (PubChem CID 146399095) has the molecular formula C7H12FNO2 and a molecular weight of 161.18 g/mol. Its IUPAC name is (1S,2S,3S)-3-amino-5-(fluoromethyl)cyclohex-4-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3S)-3-amino-5-(fluoromethyl)cyclohex-4-ene-1,2-diol
PubChem CID146399095
Molecular FormulaC7H12FNO2
Molecular Weight161.18 g/mol
Exact Mass161.09
IUPAC Name(1S,2S,3S)-3-amino-5-(fluoromethyl)cyclohex-4-ene-1,2-diol
SMILESN[C@H]1C=C(CF)C[C@H](O)[C@H]1O
InChIInChI=1S/C7H12FNO2/c8-3-4-1-5(9)7(11)6(10)2-4/h1,5-7,10-11H,2-3,9H2/t5-,6-,7-/m0/s1
InChIKeyUNGQZRBSDPSKSF-ACZMJKKPSA-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 (1S,2S,3S)-3-amino-5-(fluoromethyl)cyclohex-4-ene-1,2-diol?
The IUPAC name of (1S,2S,3S)-3-amino-5-(fluoromethyl)cyclohex-4-ene-1,2-diol (CID 146399095) is (1S,2S,3S)-3-amino-5-(fluoromethyl)cyclohex-4-ene-1,2-diol.
What is the SMILES notation for (1S,2S,3S)-3-amino-5-(fluoromethyl)cyclohex-4-ene-1,2-diol?
The canonical SMILES for (1S,2S,3S)-3-amino-5-(fluoromethyl)cyclohex-4-ene-1,2-diol is N[C@H]1C=C(CF)C[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3S)-3-amino-5-(fluoromethyl)cyclohex-4-ene-1,2-diol?
The InChIKey is UNGQZRBSDPSKSF-ACZMJKKPSA-N. The full InChI is InChI=1S/C7H12FNO2/c8-3-4-1-5(9)7(11)6(10)2-4/h1,5-7,10-11H,2-3,9H2/t5-,6-,7-/m0/s1.
What are the key properties of (1S,2S,3S)-3-amino-5-(fluoromethyl)cyclohex-4-ene-1,2-diol?
(1S,2S,3S)-3-amino-5-(fluoromethyl)cyclohex-4-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 (1S,2S,3S)-3-amino-5-(fluoromethyl)cyclohex-4-ene-1,2-diol is sourced from PubChem (CID 146399095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).