3-[[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol

C18H14F3N3O — CID 164620656

IUPAC3-[[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol
SMILESOc1cccc(CNc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C18H14F3N3O/c19-18(20,21)16-10-15(13-6-2-1-3-7-13)23-17(24-16)22-11-12-5-4-8-14(25)9-12/h1-10,25H,11H2,(H,22,23,24)
InChIKeyVNWFHFNDKSACNX-UHFFFAOYSA-N
MW345.32 g/mol
LogP4.48
Rot. Bonds4

About 3-[[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol

3-[[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol (PubChem CID 164620656) has the molecular formula C18H14F3N3O and a molecular weight of 345.32 g/mol. Its IUPAC name is 3-[[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name3-[[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol
PubChem CID164620656
Molecular FormulaC18H14F3N3O
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name3-[[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol
SMILESOc1cccc(CNc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C18H14F3N3O/c19-18(20,21)16-10-15(13-6-2-1-3-7-13)23-17(24-16)22-11-12-5-4-8-14(25)9-12/h1-10,25H,11H2,(H,22,23,24)
InChIKeyVNWFHFNDKSACNX-UHFFFAOYSA-N
XLogP4.48
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol?
The IUPAC name of 3-[[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol (CID 164620656) is 3-[[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol.
What is the SMILES notation for 3-[[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol?
The canonical SMILES for 3-[[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol is Oc1cccc(CNc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol?
The InChIKey is VNWFHFNDKSACNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O/c19-18(20,21)16-10-15(13-6-2-1-3-7-13)23-17(24-16)22-11-12-5-4-8-14(25)9-12/h1-10,25H,11H2,(H,22,23,24).
What are the key properties of 3-[[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol?
3-[[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol has a molecular weight of 345.32 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol is sourced from PubChem (CID 164620656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).