1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol

C19H22F3NO2 — CID 67341912

IUPAC1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol
SMILESCCCCCCC(O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C19H22F3NO2/c1-2-3-4-5-6-17(24)14-7-12-18(23-13-14)25-16-10-8-15(9-11-16)19(20,21)22/h7-13,17,24H,2-6H2,1H3
InChIKeyYJQXUVJHRKIJSC-UHFFFAOYSA-N
MW353.38 g/mol
LogP5.90
Rot. Bonds8

About 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol

1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol (PubChem CID 67341912) has the molecular formula C19H22F3NO2 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol.

Molecular Properties

Compound Name1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol
PubChem CID67341912
Molecular FormulaC19H22F3NO2
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol
SMILESCCCCCCC(O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C19H22F3NO2/c1-2-3-4-5-6-17(24)14-7-12-18(23-13-14)25-16-10-8-15(9-11-16)19(20,21)22/h7-13,17,24H,2-6H2,1H3
InChIKeyYJQXUVJHRKIJSC-UHFFFAOYSA-N
XLogP5.90
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.38
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol?
The IUPAC name of 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol (CID 67341912) is 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol.
What is the SMILES notation for 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol?
The canonical SMILES for 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol is CCCCCCC(O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol?
The InChIKey is YJQXUVJHRKIJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO2/c1-2-3-4-5-6-17(24)14-7-12-18(23-13-14)25-16-10-8-15(9-11-16)19(20,21)22/h7-13,17,24H,2-6H2,1H3.
What are the key properties of 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol?
1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol has a molecular weight of 353.38 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol is sourced from PubChem (CID 67341912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).