2-(trifluoromethyl)-1H-pyrimidine-2-carboxylic acid;hydrochloride

C6H6ClF3N2O2 — CID 172697729

IUPAC2-(trifluoromethyl)-1H-pyrimidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(C(F)(F)F)N=CC=CN1
InChIInChI=1S/C6H5F3N2O2.ClH/c7-6(8,9)5(4(12)13)10-2-1-3-11-5;/h1-3,10H,(H,12,13);1H
InChIKeyCNVGSOVFOBGOMS-UHFFFAOYSA-N
MW230.57 g/mol
LogP0.94
Rot. Bonds1

About 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylic acid;hydrochloride

2-(trifluoromethyl)-1H-pyrimidine-2-carboxylic acid;hydrochloride (PubChem CID 172697729) has the molecular formula C6H6ClF3N2O2 and a molecular weight of 230.57 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-(trifluoromethyl)-1H-pyrimidine-2-carboxylic acid;hydrochloride
PubChem CID172697729
Molecular FormulaC6H6ClF3N2O2
Molecular Weight230.57 g/mol
Exact Mass230.01
IUPAC Name2-(trifluoromethyl)-1H-pyrimidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(C(F)(F)F)N=CC=CN1
InChIInChI=1S/C6H5F3N2O2.ClH/c7-6(8,9)5(4(12)13)10-2-1-3-11-5;/h1-3,10H,(H,12,13);1H
InChIKeyCNVGSOVFOBGOMS-UHFFFAOYSA-N
XLogP0.94
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.57
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(trifluoromethyl)-1H-pyrimidine-2-carboxylic acid
CID 118903348
1,2-Dihydropyrimidine-2-carboxylic acid
CID 21293370
2-amino-1H-pyrimidine-2-carboxylic acid
CID 69115924
2-methyl-1H-pyrimidine-2-carboxylic acid
CID 142786199
2-cyano-1H-pyrimidine-2-carboxylic acid
CID 175166251
2-(aminomethyl)-1H-pyrimidine-2-carboxylic acid;hydrochloride
CID 176120364

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylic acid;hydrochloride (CID 172697729) is 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1(C(F)(F)F)N=CC=CN1.
What is the InChIKey of 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylic acid;hydrochloride?
The InChIKey is CNVGSOVFOBGOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2.ClH/c7-6(8,9)5(4(12)13)10-2-1-3-11-5;/h1-3,10H,(H,12,13);1H.
What are the key properties of 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylic acid;hydrochloride?
2-(trifluoromethyl)-1H-pyrimidine-2-carboxylic acid;hydrochloride has a molecular weight of 230.57 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 172697729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).