6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid

C12H7F3N2O3 — CID 148732120

IUPAC6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)ncn1
InChIInChI=1S/C12H7F3N2O3/c13-12(14,15)20-8-3-1-7(2-4-8)9-5-10(11(18)19)17-6-16-9/h1-6H,(H,18,19)
InChIKeyOBEGRGZDHNELMQ-UHFFFAOYSA-N
MW284.19 g/mol
LogP2.74
Rot. Bonds3

About 6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid

6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid (PubChem CID 148732120) has the molecular formula C12H7F3N2O3 and a molecular weight of 284.19 g/mol. Its IUPAC name is 6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid
PubChem CID148732120
Molecular FormulaC12H7F3N2O3
Molecular Weight284.19 g/mol
Exact Mass284.04
IUPAC Name6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)ncn1
InChIInChI=1S/C12H7F3N2O3/c13-12(14,15)20-8-3-1-7(2-4-8)9-5-10(11(18)19)17-6-16-9/h1-6H,(H,18,19)
InChIKeyOBEGRGZDHNELMQ-UHFFFAOYSA-N
XLogP2.74
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine-4-carboxylic acid
CID 82306310
4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;ethane
CID 143849483
6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid
CID 117000642
5-amino-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxylic acid
CID 151499726
N-(4-phenoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 171989336
5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-oxazole-3-carboxylic acid
CID 90325843
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
2-chloro-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 53224310
[5-chloro-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methanol
CID 134629503
methyl 2,6-bis[4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634051
3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide
CID 143814531
1-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]piperazin-1-yl]ethanone
CID 139573877

Frequently Asked Questions

What is the IUPAC name of 6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid (CID 148732120) is 6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid is O=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)ncn1.
What is the InChIKey of 6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is OBEGRGZDHNELMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O3/c13-12(14,15)20-8-3-1-7(2-4-8)9-5-10(11(18)19)17-6-16-9/h1-6H,(H,18,19).
What are the key properties of 6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid?
6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 284.19 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 148732120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).