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

C24H23F3N2O3 — CID 139806896

IUPAC1,1,1-trifluoroheptan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate
SMILESCCCCCC(OC(=O)c1ccc(-c2ncc(-c3ccccc3O)cn2)cc1)C(F)(F)F
InChIInChI=1S/C24H23F3N2O3/c1-2-3-4-9-21(24(25,26)27)32-23(31)17-12-10-16(11-13-17)22-28-14-18(15-29-22)19-7-5-6-8-20(19)30/h5-8,10-15,21,30H,2-4,9H2,1H3
InChIKeyYQRIXXDHGRWFMI-UHFFFAOYSA-N
MW444.45 g/mol
LogP6.18
Rot. Bonds8

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

1,1,1-trifluoroheptan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate (PubChem CID 139806896) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1,1,1-trifluoroheptan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Name1,1,1-trifluoroheptan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate
PubChem CID139806896
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name1,1,1-trifluoroheptan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate
SMILESCCCCCC(OC(=O)c1ccc(-c2ncc(-c3ccccc3O)cn2)cc1)C(F)(F)F
InChIInChI=1S/C24H23F3N2O3/c1-2-3-4-9-21(24(25,26)27)32-23(31)17-12-10-16(11-13-17)22-28-14-18(15-29-22)19-7-5-6-8-20(19)30/h5-8,10-15,21,30H,2-4,9H2,1H3
InChIKeyYQRIXXDHGRWFMI-UHFFFAOYSA-N
XLogP6.18
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoropentan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate
CID 139806888
[(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
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 14745801
[(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
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
[(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 169018231
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
[(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
CID 67892780
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-trifluoroheptan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate?
The IUPAC name of 1,1,1-trifluoroheptan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate (CID 139806896) is 1,1,1-trifluoroheptan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate.
What is the SMILES notation for 1,1,1-trifluoroheptan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate?
The canonical SMILES for 1,1,1-trifluoroheptan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate is CCCCCC(OC(=O)c1ccc(-c2ncc(-c3ccccc3O)cn2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoroheptan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate?
The InChIKey is YQRIXXDHGRWFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c1-2-3-4-9-21(24(25,26)27)32-23(31)17-12-10-16(11-13-17)22-28-14-18(15-29-22)19-7-5-6-8-20(19)30/h5-8,10-15,21,30H,2-4,9H2,1H3.
What are the key properties of 1,1,1-trifluoroheptan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate?
1,1,1-trifluoroheptan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate has a molecular weight of 444.45 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoroheptan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate is sourced from PubChem (CID 139806896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).