5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid

C14H20F2N2O2 — CID 91149685

IUPAC5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
SMILESCCCCC(F)(F)CC(CC(=O)O)c1cnc(C)nc1
InChIInChI=1S/C14H20F2N2O2/c1-3-4-5-14(15,16)7-11(6-13(19)20)12-8-17-10(2)18-9-12/h8-9,11H,3-7H2,1-2H3,(H,19,20)
InChIKeyLTRARIGNPOLVOA-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.56
Rot. Bonds8

About 5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid

5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid (PubChem CID 91149685) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is 5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid.

Molecular Properties

Compound Name5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
PubChem CID91149685
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Name5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
SMILESCCCCC(F)(F)CC(CC(=O)O)c1cnc(C)nc1
InChIInChI=1S/C14H20F2N2O2/c1-3-4-5-14(15,16)7-11(6-13(19)20)12-8-17-10(2)18-9-12/h8-9,11H,3-7H2,1-2H3,(H,19,20)
InChIKeyLTRARIGNPOLVOA-UHFFFAOYSA-N
XLogP3.56
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 14718748
3,3-Dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid
CID 20060707
2-(1-Methylcyclopropyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetic acid
CID 20060770
Methyl 3-[2-(trifluoromethyl)-5-pyrimidinyl]propanoate
CID 21936211
(2S)-3-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 67928003
4-[4-Methyl-2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 68841341
3-(2-(Trifluoromethyl)pyrimidin-5-yl)propanoic acid
CID 70102149
3-Methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 70414147
4,4-Difluoro-1-(2-methylpyrimidin-5-yl)cyclohexanecarboxylic acid
CID 86716209
5,5-Difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid
CID 91169567
Methyl 3-[2-(fluoromethyl)pyrimidin-5-yl]propanoate
CID 117998724
(Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid
CID 145142564

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid?
The IUPAC name of 5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid (CID 91149685) is 5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid.
What is the SMILES notation for 5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid?
The canonical SMILES for 5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid is CCCCC(F)(F)CC(CC(=O)O)c1cnc(C)nc1.
What is the InChIKey of 5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid?
The InChIKey is LTRARIGNPOLVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-3-4-5-14(15,16)7-11(6-13(19)20)12-8-17-10(2)18-9-12/h8-9,11H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid?
5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid has a molecular weight of 286.32 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid is sourced from PubChem (CID 91149685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).