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

C38H42F6N2O4 — CID 87418403

IUPAC1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol;1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one
SMILESCCCCCCC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1.CCCCCCC(O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C19H22F3NO2.C19H20F3NO2/c2*1-2-3-4-5-6-17(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;7-13H,2-6H2,1H3
InChIKeyGCYLWEGIFHPTIA-UHFFFAOYSA-N
MW704.75 g/mol
LogP11.94
Rot. Bonds16

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

1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol;1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one (PubChem CID 87418403) has the molecular formula C38H42F6N2O4 and a molecular weight of 704.75 g/mol. Its IUPAC name is 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol;1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one.

Molecular Properties

Compound Name1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol;1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one
PubChem CID87418403
Molecular FormulaC38H42F6N2O4
Molecular Weight704.75 g/mol
Exact Mass704.30
IUPAC Name1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol;1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one
SMILESCCCCCCC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1.CCCCCCC(O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C19H22F3NO2.C19H20F3NO2/c2*1-2-3-4-5-6-17(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;7-13H,2-6H2,1H3
InChIKeyGCYLWEGIFHPTIA-UHFFFAOYSA-N
XLogP11.94
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.75
LogP ≤ 511.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
(1S)-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptan-1-ol
CID 67344061
N-[6-[4-(1-hydroxyethyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 18673964
5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid
CID 58279747
4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid
CID 67375362
N-hydroxy-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 135313676
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate
CID 150451015
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
ethane;1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptan-1-ol
CID 143149816
1-[6-[4-(2-methylbutan-2-yl)phenoxy]-3-pyridinyl]propan-1-one
CID 147995396
6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboximidamide
CID 43150626

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol;1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one?
The IUPAC name of 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol;1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one (CID 87418403) is 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol;1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one.
What is the SMILES notation for 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol;1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one?
The canonical SMILES for 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol;1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one is CCCCCCC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1.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;1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one?
The InChIKey is GCYLWEGIFHPTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO2.C19H20F3NO2/c2*1-2-3-4-5-6-17(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;7-13H,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-one?
1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol;1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one has a molecular weight of 704.75 g/mol, XLogP of 11.94, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-ol;1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one is sourced from PubChem (CID 87418403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).