1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diol;iron

C17H12F9FeNO2 — CID 169008945

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diol;iron
SMILESOC(CC(O)c1ccnc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Fe]
InChIInChI=1S/C17H12F9NO2.Fe/c18-15(19,20)10-3-9(4-11(6-10)16(21,22)23)13(29)7-12(28)8-1-2-27-14(5-8)17(24,25)26;/h1-6,12-13,28-29H,7H2;
InChIKeyNDTNRBQIKCGMAT-UHFFFAOYSA-N
MW489.12 g/mol
LogP5.29
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diol;iron

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diol;iron (PubChem CID 169008945) has the molecular formula C17H12F9FeNO2 and a molecular weight of 489.12 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diol;iron.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diol;iron
PubChem CID169008945
Molecular FormulaC17H12F9FeNO2
Molecular Weight489.12 g/mol
Exact Mass489.01
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diol;iron
SMILESOC(CC(O)c1ccnc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Fe]
InChIInChI=1S/C17H12F9NO2.Fe/c18-15(19,20)10-3-9(4-11(6-10)16(21,22)23)13(29)7-12(28)8-1-2-27-14(5-8)17(24,25)26;/h1-6,12-13,28-29H,7H2;
InChIKeyNDTNRBQIKCGMAT-UHFFFAOYSA-N
XLogP5.29
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.12
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diol;iron?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diol;iron (CID 169008945) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diol;iron.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diol;iron?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diol;iron is OC(CC(O)c1ccnc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Fe].
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diol;iron?
The InChIKey is NDTNRBQIKCGMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F9NO2.Fe/c18-15(19,20)10-3-9(4-11(6-10)16(21,22)23)13(29)7-12(28)8-1-2-27-14(5-8)17(24,25)26;/h1-6,12-13,28-29H,7H2;.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diol;iron?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diol;iron has a molecular weight of 489.12 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diol;iron is sourced from PubChem (CID 169008945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).