acetic acid;[5-(4,4,4-trifluorobutyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol

C15H27F3N2O5 — CID 154923989

IUPACacetic acid;[5-(4,4,4-trifluorobutyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESCC(=O)O.CC(=O)O.OCC12CNCC1CN(CCCC(F)(F)F)C2
InChIInChI=1S/C11H19F3N2O.2C2H4O2/c12-11(13,14)2-1-3-16-5-9-4-15-6-10(9,7-16)8-17;2*1-2(3)4/h9,15,17H,1-8H2;2*1H3,(H,3,4)
InChIKeyBDHPPGHZXLLUKS-UHFFFAOYSA-N
MW372.38 g/mol
LogP1.02
Rot. Bonds4

About acetic acid;[5-(4,4,4-trifluorobutyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol

acetic acid;[5-(4,4,4-trifluorobutyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 154923989) has the molecular formula C15H27F3N2O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is acetic acid;[5-(4,4,4-trifluorobutyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Nameacetic acid;[5-(4,4,4-trifluorobutyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
PubChem CID154923989
Molecular FormulaC15H27F3N2O5
Molecular Weight372.38 g/mol
Exact Mass372.19
IUPAC Nameacetic acid;[5-(4,4,4-trifluorobutyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESCC(=O)O.CC(=O)O.OCC12CNCC1CN(CCCC(F)(F)F)C2
InChIInChI=1S/C11H19F3N2O.2C2H4O2/c12-11(13,14)2-1-3-16-5-9-4-15-6-10(9,7-16)8-17;2*1-2(3)4/h9,15,17H,1-8H2;2*1H3,(H,3,4)
InChIKeyBDHPPGHZXLLUKS-UHFFFAOYSA-N
XLogP1.02
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4,4,4-trifluorobutyl)hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]methanol diacetate (salt)
CID 138387046
4-[3a-(hydroxymethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]butanoic acid dihydrochloride
CID 137338436
Acetic acid;[5-(5-fluoropentyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 154918982
Acetic acid;(5-pent-4-ynyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl)methanol
CID 154919324

Frequently Asked Questions

What is the IUPAC name of acetic acid;[5-(4,4,4-trifluorobutyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of acetic acid;[5-(4,4,4-trifluorobutyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol (CID 154923989) is acetic acid;[5-(4,4,4-trifluorobutyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for acetic acid;[5-(4,4,4-trifluorobutyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for acetic acid;[5-(4,4,4-trifluorobutyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol is CC(=O)O.CC(=O)O.OCC12CNCC1CN(CCCC(F)(F)F)C2.
What is the InChIKey of acetic acid;[5-(4,4,4-trifluorobutyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is BDHPPGHZXLLUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O.2C2H4O2/c12-11(13,14)2-1-3-16-5-9-4-15-6-10(9,7-16)8-17;2*1-2(3)4/h9,15,17H,1-8H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;[5-(4,4,4-trifluorobutyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
acetic acid;[5-(4,4,4-trifluorobutyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 372.38 g/mol, XLogP of 1.02, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[5-(4,4,4-trifluorobutyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 154923989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).