4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenol

C13H13F3N2O — CID 141173898

IUPAC4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenol
SMILESOc1ccc(-c2cnn(CCCC(F)(F)F)c2)cc1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)6-1-7-18-9-11(8-17-18)10-2-4-12(19)5-3-10/h2-5,8-9,19H,1,6-7H2
InChIKeySDJDOXQGZQJJHN-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.60
Rot. Bonds4

About 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenol

4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenol (PubChem CID 141173898) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenol.

Molecular Properties

Compound Name4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenol
PubChem CID141173898
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenol
SMILESOc1ccc(-c2cnn(CCCC(F)(F)F)c2)cc1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)6-1-7-18-9-11(8-17-18)10-2-4-12(19)5-3-10/h2-5,8-9,19H,1,6-7H2
InChIKeySDJDOXQGZQJJHN-UHFFFAOYSA-N
XLogP3.60
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenol?
The IUPAC name of 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenol (CID 141173898) is 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenol.
What is the SMILES notation for 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenol?
The canonical SMILES for 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenol is Oc1ccc(-c2cnn(CCCC(F)(F)F)c2)cc1.
What is the InChIKey of 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenol?
The InChIKey is SDJDOXQGZQJJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)6-1-7-18-9-11(8-17-18)10-2-4-12(19)5-3-10/h2-5,8-9,19H,1,6-7H2.
What are the key properties of 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenol?
4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenol has a molecular weight of 270.25 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenol is sourced from PubChem (CID 141173898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).