2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid

C16H16F2N2O2 — CID 155365669

IUPAC2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(C(F)(F)C(C)C)cc2)ncc1C(=O)O
InChIInChI=1S/C16H16F2N2O2/c1-9(2)16(17,18)12-6-4-11(5-7-12)14-19-8-13(15(21)22)10(3)20-14/h4-9H,1-3H3,(H,21,22)
InChIKeyGOXUNMRIDDRSGG-UHFFFAOYSA-N
MW306.31 g/mol
LogP3.90
Rot. Bonds4

About 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid

2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 155365669) has the molecular formula C16H16F2N2O2 and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid
PubChem CID155365669
Molecular FormulaC16H16F2N2O2
Molecular Weight306.31 g/mol
Exact Mass306.12
IUPAC Name2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(C(F)(F)C(C)C)cc2)ncc1C(=O)O
InChIInChI=1S/C16H16F2N2O2/c1-9(2)16(17,18)12-6-4-11(5-7-12)14-19-8-13(15(21)22)10(3)20-14/h4-9H,1-3H3,(H,21,22)
InChIKeyGOXUNMRIDDRSGG-UHFFFAOYSA-N
XLogP3.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid (CID 155365669) is 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(-c2ccc(C(F)(F)C(C)C)cc2)ncc1C(=O)O.
What is the InChIKey of 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is GOXUNMRIDDRSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O2/c1-9(2)16(17,18)12-6-4-11(5-7-12)14-19-8-13(15(21)22)10(3)20-14/h4-9H,1-3H3,(H,21,22).
What are the key properties of 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid?
2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 306.31 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 155365669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).