2-[4-(trifluoromethyl)phenoxy]carbonylpyrimidine-4-carboxylic acid

C13H7F3N2O4 — CID 117213044

IUPAC2-[4-(trifluoromethyl)phenoxy]carbonylpyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C(=O)Oc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H7F3N2O4/c14-13(15,16)7-1-3-8(4-2-7)22-12(21)10-17-6-5-9(18-10)11(19)20/h1-6H,(H,19,20)
InChIKeyLHXMPDAOJXXKSU-UHFFFAOYSA-N
MW312.20 g/mol
LogP2.41
Rot. Bonds3

About 2-[4-(trifluoromethyl)phenoxy]carbonylpyrimidine-4-carboxylic acid

2-[4-(trifluoromethyl)phenoxy]carbonylpyrimidine-4-carboxylic acid (PubChem CID 117213044) has the molecular formula C13H7F3N2O4 and a molecular weight of 312.20 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenoxy]carbonylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenoxy]carbonylpyrimidine-4-carboxylic acid
PubChem CID117213044
Molecular FormulaC13H7F3N2O4
Molecular Weight312.20 g/mol
Exact Mass312.04
IUPAC Name2-[4-(trifluoromethyl)phenoxy]carbonylpyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C(=O)Oc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H7F3N2O4/c14-13(15,16)7-1-3-8(4-2-7)22-12(21)10-17-6-5-9(18-10)11(19)20/h1-6H,(H,19,20)
InChIKeyLHXMPDAOJXXKSU-UHFFFAOYSA-N
XLogP2.41
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-3-yloxycarbonylpyrimidine-4-carboxylic acid
CID 117213051
[4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate
CID 117212841
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
5-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carboxylic acid
CID 117231567
[4-(trifluoromethyl)phenyl] pyridine-3-carboxylate
CID 144826285
2-[4-(trifluoromethyl)phenoxy]-1,3-thiazole-4-carboxylic acid
CID 117189251
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid
CID 107555049
2-methylsulfanylcarbonylpyrimidine-4-carboxylic acid
CID 117213059
2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid
CID 154384674

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenoxy]carbonylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)phenoxy]carbonylpyrimidine-4-carboxylic acid (CID 117213044) is 2-[4-(trifluoromethyl)phenoxy]carbonylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenoxy]carbonylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)phenoxy]carbonylpyrimidine-4-carboxylic acid is O=C(O)c1ccnc(C(=O)Oc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenoxy]carbonylpyrimidine-4-carboxylic acid?
The InChIKey is LHXMPDAOJXXKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O4/c14-13(15,16)7-1-3-8(4-2-7)22-12(21)10-17-6-5-9(18-10)11(19)20/h1-6H,(H,19,20).
What are the key properties of 2-[4-(trifluoromethyl)phenoxy]carbonylpyrimidine-4-carboxylic acid?
2-[4-(trifluoromethyl)phenoxy]carbonylpyrimidine-4-carboxylic acid has a molecular weight of 312.20 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenoxy]carbonylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 117213044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).