(1S,2S,6S)-2-(chloroamino)-6-fluorocyclohexan-1-ol

C6H11ClFNO — CID 135243577

IUPAC(1S,2S,6S)-2-(chloroamino)-6-fluorocyclohexan-1-ol
SMILESO[C@H]1[C@@H](NCl)CCC[C@@H]1F
InChIInChI=1S/C6H11ClFNO/c7-9-5-3-1-2-4(8)6(5)10/h4-6,9-10H,1-3H2/t4-,5-,6+/m0/s1
InChIKeyLRYYPWGSONNEKY-HCWXCVPCSA-N
MW167.61 g/mol
LogP0.98
Rot. Bonds1

About (1S,2S,6S)-2-(chloroamino)-6-fluorocyclohexan-1-ol

(1S,2S,6S)-2-(chloroamino)-6-fluorocyclohexan-1-ol (PubChem CID 135243577) has the molecular formula C6H11ClFNO and a molecular weight of 167.61 g/mol. Its IUPAC name is (1S,2S,6S)-2-(chloroamino)-6-fluorocyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,6S)-2-(chloroamino)-6-fluorocyclohexan-1-ol
PubChem CID135243577
Molecular FormulaC6H11ClFNO
Molecular Weight167.61 g/mol
Exact Mass167.05
IUPAC Name(1S,2S,6S)-2-(chloroamino)-6-fluorocyclohexan-1-ol
SMILESO[C@H]1[C@@H](NCl)CCC[C@@H]1F
InChIInChI=1S/C6H11ClFNO/c7-9-5-3-1-2-4(8)6(5)10/h4-6,9-10H,1-3H2/t4-,5-,6+/m0/s1
InChIKeyLRYYPWGSONNEKY-HCWXCVPCSA-N
XLogP0.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.61
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S)-2-(chloroamino)-6-fluorocyclohexan-1-ol?
The IUPAC name of (1S,2S,6S)-2-(chloroamino)-6-fluorocyclohexan-1-ol (CID 135243577) is (1S,2S,6S)-2-(chloroamino)-6-fluorocyclohexan-1-ol.
What is the SMILES notation for (1S,2S,6S)-2-(chloroamino)-6-fluorocyclohexan-1-ol?
The canonical SMILES for (1S,2S,6S)-2-(chloroamino)-6-fluorocyclohexan-1-ol is O[C@H]1[C@@H](NCl)CCC[C@@H]1F.
What is the InChIKey of (1S,2S,6S)-2-(chloroamino)-6-fluorocyclohexan-1-ol?
The InChIKey is LRYYPWGSONNEKY-HCWXCVPCSA-N. The full InChI is InChI=1S/C6H11ClFNO/c7-9-5-3-1-2-4(8)6(5)10/h4-6,9-10H,1-3H2/t4-,5-,6+/m0/s1.
What are the key properties of (1S,2S,6S)-2-(chloroamino)-6-fluorocyclohexan-1-ol?
(1S,2S,6S)-2-(chloroamino)-6-fluorocyclohexan-1-ol has a molecular weight of 167.61 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S)-2-(chloroamino)-6-fluorocyclohexan-1-ol is sourced from PubChem (CID 135243577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).