(6R,7R,8S)-8-(difluoromethyl)-4-(5,5,5-trifluoropentyl)-4-azaspiro[2.5]octane-6,7-diol

C13H20F5NO2 — CID 118199712

IUPAC(6R,7R,8S)-8-(difluoromethyl)-4-(5,5,5-trifluoropentyl)-4-azaspiro[2.5]octane-6,7-diol
SMILESO[C@H]1[C@H](O)CN(CCCCC(F)(F)F)C2(CC2)[C@@H]1C(F)F
InChIInChI=1S/C13H20F5NO2/c14-11(15)9-10(21)8(20)7-19(12(9)4-5-12)6-2-1-3-13(16,17)18/h8-11,20-21H,1-7H2/t8-,9+,10+/m1/s1
InChIKeyRURJPFQWXLRIEV-UTLUCORTSA-N
MW317.30 g/mol
LogP2.17
Rot. Bonds5

About (6R,7R,8S)-8-(difluoromethyl)-4-(5,5,5-trifluoropentyl)-4-azaspiro[2.5]octane-6,7-diol

(6R,7R,8S)-8-(difluoromethyl)-4-(5,5,5-trifluoropentyl)-4-azaspiro[2.5]octane-6,7-diol (PubChem CID 118199712) has the molecular formula C13H20F5NO2 and a molecular weight of 317.30 g/mol. Its IUPAC name is (6R,7R,8S)-8-(difluoromethyl)-4-(5,5,5-trifluoropentyl)-4-azaspiro[2.5]octane-6,7-diol.

Molecular Properties

Compound Name(6R,7R,8S)-8-(difluoromethyl)-4-(5,5,5-trifluoropentyl)-4-azaspiro[2.5]octane-6,7-diol
PubChem CID118199712
Molecular FormulaC13H20F5NO2
Molecular Weight317.30 g/mol
Exact Mass317.14
IUPAC Name(6R,7R,8S)-8-(difluoromethyl)-4-(5,5,5-trifluoropentyl)-4-azaspiro[2.5]octane-6,7-diol
SMILESO[C@H]1[C@H](O)CN(CCCCC(F)(F)F)C2(CC2)[C@@H]1C(F)F
InChIInChI=1S/C13H20F5NO2/c14-11(15)9-10(21)8(20)7-19(12(9)4-5-12)6-2-1-3-13(16,17)18/h8-11,20-21H,1-7H2/t8-,9+,10+/m1/s1
InChIKeyRURJPFQWXLRIEV-UTLUCORTSA-N
XLogP2.17
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

US10081601, Example 3
CID 91810852
US10081601, Example 4
CID 118197634
US10081601, Example 14
CID 118197680
US10081601, Example 15
CID 118197683
US9796680, Example 15
CID 126501551
(3R,4R,5S)-5-(2,2-difluorocyclopropyl)piperidine-3,4-diol
CID 52913923
5-(2,2-Difluorocyclopropyl)piperidine-3,4-diol
CID 75631370
8-(2,2-Difluoroethyl)-4-azaspiro[2.5]octane-6,7-diol
CID 118197686
(6R,7R,8S)-8-[(1S)-1-fluoroethyl]-4-azaspiro[2.5]octane-6,7-diol
CID 118199308
(6R,7R,8S)-8-[(1R)-1-fluoroethyl]-4-azaspiro[2.5]octane-6,7-diol
CID 118199309
(6R,7R,8S)-8-(trifluoromethyl)-4-azaspiro[2.5]octane-6,7-diol
CID 118199321
(6R,7R,8S)-8-(1-fluoropropyl)-4-azaspiro[2.5]octane-6,7-diol
CID 118199650

Frequently Asked Questions

What is the IUPAC name of (6R,7R,8S)-8-(difluoromethyl)-4-(5,5,5-trifluoropentyl)-4-azaspiro[2.5]octane-6,7-diol?
The IUPAC name of (6R,7R,8S)-8-(difluoromethyl)-4-(5,5,5-trifluoropentyl)-4-azaspiro[2.5]octane-6,7-diol (CID 118199712) is (6R,7R,8S)-8-(difluoromethyl)-4-(5,5,5-trifluoropentyl)-4-azaspiro[2.5]octane-6,7-diol.
What is the SMILES notation for (6R,7R,8S)-8-(difluoromethyl)-4-(5,5,5-trifluoropentyl)-4-azaspiro[2.5]octane-6,7-diol?
The canonical SMILES for (6R,7R,8S)-8-(difluoromethyl)-4-(5,5,5-trifluoropentyl)-4-azaspiro[2.5]octane-6,7-diol is O[C@H]1[C@H](O)CN(CCCCC(F)(F)F)C2(CC2)[C@@H]1C(F)F.
What is the InChIKey of (6R,7R,8S)-8-(difluoromethyl)-4-(5,5,5-trifluoropentyl)-4-azaspiro[2.5]octane-6,7-diol?
The InChIKey is RURJPFQWXLRIEV-UTLUCORTSA-N. The full InChI is InChI=1S/C13H20F5NO2/c14-11(15)9-10(21)8(20)7-19(12(9)4-5-12)6-2-1-3-13(16,17)18/h8-11,20-21H,1-7H2/t8-,9+,10+/m1/s1.
What are the key properties of (6R,7R,8S)-8-(difluoromethyl)-4-(5,5,5-trifluoropentyl)-4-azaspiro[2.5]octane-6,7-diol?
(6R,7R,8S)-8-(difluoromethyl)-4-(5,5,5-trifluoropentyl)-4-azaspiro[2.5]octane-6,7-diol has a molecular weight of 317.30 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,8S)-8-(difluoromethyl)-4-(5,5,5-trifluoropentyl)-4-azaspiro[2.5]octane-6,7-diol is sourced from PubChem (CID 118199712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).