3-[[4-[4-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]pyrimidin-2-yl]amino]propan-1-ol

C20H17F4N3O2 — CID 173078545

IUPAC3-[[4-[4-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]pyrimidin-2-yl]amino]propan-1-ol
SMILESOCCCNc1nccc(Oc2ccc(-c3cc(C(F)(F)F)ccc3F)cc2)n1
InChIInChI=1S/C20H17F4N3O2/c21-17-7-4-14(20(22,23)24)12-16(17)13-2-5-15(6-3-13)29-18-8-10-26-19(27-18)25-9-1-11-28/h2-8,10,12,28H,1,9,11H2,(H,25,26,27)
InChIKeyFFCLKKYCQWSFOF-UHFFFAOYSA-N
MW407.37 g/mol
LogP4.89
Rot. Bonds7

About 3-[[4-[4-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]pyrimidin-2-yl]amino]propan-1-ol

3-[[4-[4-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]pyrimidin-2-yl]amino]propan-1-ol (PubChem CID 173078545) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is 3-[[4-[4-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]pyrimidin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[4-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]pyrimidin-2-yl]amino]propan-1-ol
PubChem CID173078545
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name3-[[4-[4-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]pyrimidin-2-yl]amino]propan-1-ol
SMILESOCCCNc1nccc(Oc2ccc(-c3cc(C(F)(F)F)ccc3F)cc2)n1
InChIInChI=1S/C20H17F4N3O2/c21-17-7-4-14(20(22,23)24)12-16(17)13-2-5-15(6-3-13)29-18-8-10-26-19(27-18)25-9-1-11-28/h2-8,10,12,28H,1,9,11H2,(H,25,26,27)
InChIKeyFFCLKKYCQWSFOF-UHFFFAOYSA-N
XLogP4.89
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[[4-[4-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]pyrimidin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[4-[4-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]pyrimidin-2-yl]amino]propan-1-ol (CID 173078545) is 3-[[4-[4-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]pyrimidin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-[4-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]pyrimidin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-[4-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]pyrimidin-2-yl]amino]propan-1-ol is OCCCNc1nccc(Oc2ccc(-c3cc(C(F)(F)F)ccc3F)cc2)n1.
What is the InChIKey of 3-[[4-[4-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]pyrimidin-2-yl]amino]propan-1-ol?
The InChIKey is FFCLKKYCQWSFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O2/c21-17-7-4-14(20(22,23)24)12-16(17)13-2-5-15(6-3-13)29-18-8-10-26-19(27-18)25-9-1-11-28/h2-8,10,12,28H,1,9,11H2,(H,25,26,27).
What are the key properties of 3-[[4-[4-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]pyrimidin-2-yl]amino]propan-1-ol?
3-[[4-[4-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]pyrimidin-2-yl]amino]propan-1-ol has a molecular weight of 407.37 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]pyrimidin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 173078545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).