(Z)-1-[6-(difluoromethyl)-2-phenylpyrimidin-4-yl]-3,3,3-trifluoroprop-1-en-2-ol

C14H9F5N2O — CID 138756427

IUPAC(Z)-1-[6-(difluoromethyl)-2-phenylpyrimidin-4-yl]-3,3,3-trifluoroprop-1-en-2-ol
SMILESO/C(=C\c1cc(C(F)F)nc(-c2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C14H9F5N2O/c15-12(16)10-6-9(7-11(22)14(17,18)19)20-13(21-10)8-4-2-1-3-5-8/h1-7,12,22H/b11-7-
InChIKeyPGAXDXXSERGGAI-XFFZJAGNSA-N
MW316.23 g/mol
LogP4.54
Rot. Bonds3

About (Z)-1-[6-(difluoromethyl)-2-phenylpyrimidin-4-yl]-3,3,3-trifluoroprop-1-en-2-ol

(Z)-1-[6-(difluoromethyl)-2-phenylpyrimidin-4-yl]-3,3,3-trifluoroprop-1-en-2-ol (PubChem CID 138756427) has the molecular formula C14H9F5N2O and a molecular weight of 316.23 g/mol. Its IUPAC name is (Z)-1-[6-(difluoromethyl)-2-phenylpyrimidin-4-yl]-3,3,3-trifluoroprop-1-en-2-ol.

Molecular Properties

Compound Name(Z)-1-[6-(difluoromethyl)-2-phenylpyrimidin-4-yl]-3,3,3-trifluoroprop-1-en-2-ol
PubChem CID138756427
Molecular FormulaC14H9F5N2O
Molecular Weight316.23 g/mol
Exact Mass316.06
IUPAC Name(Z)-1-[6-(difluoromethyl)-2-phenylpyrimidin-4-yl]-3,3,3-trifluoroprop-1-en-2-ol
SMILESO/C(=C\c1cc(C(F)F)nc(-c2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C14H9F5N2O/c15-12(16)10-6-9(7-11(22)14(17,18)19)20-13(21-10)8-4-2-1-3-5-8/h1-7,12,22H/b11-7-
InChIKeyPGAXDXXSERGGAI-XFFZJAGNSA-N
XLogP4.54
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[6-(difluoromethyl)-2-phenylpyrimidin-4-yl]-3,3,3-trifluoroprop-1-en-2-ol?
The IUPAC name of (Z)-1-[6-(difluoromethyl)-2-phenylpyrimidin-4-yl]-3,3,3-trifluoroprop-1-en-2-ol (CID 138756427) is (Z)-1-[6-(difluoromethyl)-2-phenylpyrimidin-4-yl]-3,3,3-trifluoroprop-1-en-2-ol.
What is the SMILES notation for (Z)-1-[6-(difluoromethyl)-2-phenylpyrimidin-4-yl]-3,3,3-trifluoroprop-1-en-2-ol?
The canonical SMILES for (Z)-1-[6-(difluoromethyl)-2-phenylpyrimidin-4-yl]-3,3,3-trifluoroprop-1-en-2-ol is O/C(=C\c1cc(C(F)F)nc(-c2ccccc2)n1)C(F)(F)F.
What is the InChIKey of (Z)-1-[6-(difluoromethyl)-2-phenylpyrimidin-4-yl]-3,3,3-trifluoroprop-1-en-2-ol?
The InChIKey is PGAXDXXSERGGAI-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H9F5N2O/c15-12(16)10-6-9(7-11(22)14(17,18)19)20-13(21-10)8-4-2-1-3-5-8/h1-7,12,22H/b11-7-.
What are the key properties of (Z)-1-[6-(difluoromethyl)-2-phenylpyrimidin-4-yl]-3,3,3-trifluoroprop-1-en-2-ol?
(Z)-1-[6-(difluoromethyl)-2-phenylpyrimidin-4-yl]-3,3,3-trifluoroprop-1-en-2-ol has a molecular weight of 316.23 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[6-(difluoromethyl)-2-phenylpyrimidin-4-yl]-3,3,3-trifluoroprop-1-en-2-ol is sourced from PubChem (CID 138756427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).