4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)butan-1-ol

C16H19F3N2O2 — CID 137395621

IUPAC4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)butan-1-ol
SMILESOC(CCC(F)(F)F)N1CCC2(CC(c3ccccc3)=NO2)C1
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)7-6-14(22)21-9-8-15(11-21)10-13(20-23-15)12-4-2-1-3-5-12/h1-5,14,22H,6-11H2
InChIKeySZLALRJUVBCCME-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.92
Rot. Bonds4

About 4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)butan-1-ol

4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)butan-1-ol (PubChem CID 137395621) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)butan-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)butan-1-ol
PubChem CID137395621
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)butan-1-ol
SMILESOC(CCC(F)(F)F)N1CCC2(CC(c3ccccc3)=NO2)C1
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)7-6-14(22)21-9-8-15(11-21)10-13(20-23-15)12-4-2-1-3-5-12/h1-5,14,22H,6-11H2
InChIKeySZLALRJUVBCCME-UHFFFAOYSA-N
XLogP2.92
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)butan-1-ol?
The IUPAC name of 4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)butan-1-ol (CID 137395621) is 4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)butan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)butan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)butan-1-ol is OC(CCC(F)(F)F)N1CCC2(CC(c3ccccc3)=NO2)C1.
What is the InChIKey of 4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)butan-1-ol?
The InChIKey is SZLALRJUVBCCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c17-16(18,19)7-6-14(22)21-9-8-15(11-21)10-13(20-23-15)12-4-2-1-3-5-12/h1-5,14,22H,6-11H2.
What are the key properties of 4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)butan-1-ol?
4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)butan-1-ol has a molecular weight of 328.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)butan-1-ol is sourced from PubChem (CID 137395621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).