2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid

C13H8ClF3N2O2 — CID 82790349

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Cc2cccc(Cl)c2F)nc1C(F)F
InChIInChI=1S/C13H8ClF3N2O2/c14-8-3-1-2-6(10(8)15)4-9-18-5-7(13(20)21)11(19-9)12(16)17/h1-3,5,12H,4H2,(H,20,21)
InChIKeyYUDTZCXWTDGPTA-UHFFFAOYSA-N
MW316.67 g/mol
LogP3.50
Rot. Bonds4

About 2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid

2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 82790349) has the molecular formula C13H8ClF3N2O2 and a molecular weight of 316.67 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID82790349
Molecular FormulaC13H8ClF3N2O2
Molecular Weight316.67 g/mol
Exact Mass316.02
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Cc2cccc(Cl)c2F)nc1C(F)F
InChIInChI=1S/C13H8ClF3N2O2/c14-8-3-1-2-6(10(8)15)4-9-18-5-7(13(20)21)11(19-9)12(16)17/h1-3,5,12H,4H2,(H,20,21)
InChIKeyYUDTZCXWTDGPTA-UHFFFAOYSA-N
XLogP3.50
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 63038444
(1R)-1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol
CID 103431246
1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol
CID 82806358
5-bromo-4-chloro-2-[(3-chloro-2-fluorophenyl)methyl]pyrimidine
CID 82803143
4-(difluoromethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidine-5-carboxylic acid
CID 62891961
4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 65127864
4-(difluoromethyl)-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid
CID 62893011
2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid
CID 63022823
2-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]ethanamine
CID 82807421
1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine
CID 82806848
2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid
CID 63038273
4-(difluoromethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 66066999

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid (CID 82790349) is 2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(Cc2cccc(Cl)c2F)nc1C(F)F.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is YUDTZCXWTDGPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2/c14-8-3-1-2-6(10(8)15)4-9-18-5-7(13(20)21)11(19-9)12(16)17/h1-3,5,12H,4H2,(H,20,21).
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid?
2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 316.67 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82790349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).