1,1,1-trifluoropentan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate

C22H19F3N2O3 — CID 139806888

IUPAC1,1,1-trifluoropentan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate
SMILESCCCC(OC(=O)c1ccc(-c2ncc(-c3ccccc3O)cn2)cc1)C(F)(F)F
InChIInChI=1S/C22H19F3N2O3/c1-2-5-19(22(23,24)25)30-21(29)15-10-8-14(9-11-15)20-26-12-16(13-27-20)17-6-3-4-7-18(17)28/h3-4,6-13,19,28H,2,5H2,1H3
InChIKeyDIBJIELVDOUKDW-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.40
Rot. Bonds6

About 1,1,1-trifluoropentan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate

1,1,1-trifluoropentan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate (PubChem CID 139806888) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 1,1,1-trifluoropentan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Name1,1,1-trifluoropentan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate
PubChem CID139806888
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name1,1,1-trifluoropentan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate
SMILESCCCC(OC(=O)c1ccc(-c2ncc(-c3ccccc3O)cn2)cc1)C(F)(F)F
InChIInChI=1S/C22H19F3N2O3/c1-2-5-19(22(23,24)25)30-21(29)15-10-8-14(9-11-15)20-26-12-16(13-27-20)17-6-3-4-7-18(17)28/h3-4,6-13,19,28H,2,5H2,1H3
InChIKeyDIBJIELVDOUKDW-UHFFFAOYSA-N
XLogP5.40
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1-trifluoroheptan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate
CID 139806896
[(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate
CID 170080534
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 14745801
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
[(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate
CID 70191677
1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate
CID 54127613
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
ethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate
CID 139878694
(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate
CID 23125988
1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
CID 22079632

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropentan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate?
The IUPAC name of 1,1,1-trifluoropentan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate (CID 139806888) is 1,1,1-trifluoropentan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate.
What is the SMILES notation for 1,1,1-trifluoropentan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate?
The canonical SMILES for 1,1,1-trifluoropentan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate is CCCC(OC(=O)c1ccc(-c2ncc(-c3ccccc3O)cn2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropentan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate?
The InChIKey is DIBJIELVDOUKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-2-5-19(22(23,24)25)30-21(29)15-10-8-14(9-11-15)20-26-12-16(13-27-20)17-6-3-4-7-18(17)28/h3-4,6-13,19,28H,2,5H2,1H3.
What are the key properties of 1,1,1-trifluoropentan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate?
1,1,1-trifluoropentan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate has a molecular weight of 416.40 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropentan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate is sourced from PubChem (CID 139806888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).