3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate;hydrochloride

C8H10ClF3N2O2 — CID 174866521

IUPAC3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate;hydrochloride
SMILESCl.O=C(OCCC(F)(F)F)N1C=CC=NC1
InChIInChI=1S/C8H9F3N2O2.ClH/c9-8(10,11)2-5-15-7(14)13-4-1-3-12-6-13;/h1,3-4H,2,5-6H2;1H
InChIKeyVBAYCUMUHNVBKT-UHFFFAOYSA-N
MW258.63 g/mol
LogP2.35
Rot. Bonds2

About 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate;hydrochloride

3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate;hydrochloride (PubChem CID 174866521) has the molecular formula C8H10ClF3N2O2 and a molecular weight of 258.63 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate;hydrochloride
PubChem CID174866521
Molecular FormulaC8H10ClF3N2O2
Molecular Weight258.63 g/mol
Exact Mass258.04
IUPAC Name3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate;hydrochloride
SMILESCl.O=C(OCCC(F)(F)F)N1C=CC=NC1
InChIInChI=1S/C8H9F3N2O2.ClH/c9-8(10,11)2-5-15-7(14)13-4-1-3-12-6-13;/h1,3-4H,2,5-6H2;1H
InChIKeyVBAYCUMUHNVBKT-UHFFFAOYSA-N
XLogP2.35
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.63
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Ethoxycarbonylpyrimidone
CID 129792266
4,4,4-Trifluorobutyl 1,4-diazepine-1-carboxylate
CID 68975523
2,2,2-Trifluoroethyl 1,4-diazepine-1-carboxylate;hydrochloride
CID 68976577
2,2,2-Trifluoroethyl 1,4-diazepine-1-carboxylate
CID 68976578
ethyl 2-(trifluoromethyl)-2H-pyrimidine-1-carboxylate
CID 89439996
3-fluoropropyl 2H-pyrimidine-1-carboxylate
CID 174865979
1-(2,2,2-Trifluoroethoxymethyl)pyrimidin-2-one
CID 106706310
trifluoromethyl 2H-pyrimidine-1-carboxylate
CID 162572446
3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate
CID 174866522
ethyl 2H-pyrimidine-1-carboxylate
CID 69698607
2-methoxyethyl 2H-pyrimidine-1-carboxylate
CID 69721402
2-(dimethylamino)ethyl 2H-pyrimidine-1-carboxylate
CID 141114630

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate;hydrochloride?
The IUPAC name of 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate;hydrochloride (CID 174866521) is 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate;hydrochloride.
What is the SMILES notation for 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate;hydrochloride?
The canonical SMILES for 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate;hydrochloride is Cl.O=C(OCCC(F)(F)F)N1C=CC=NC1.
What is the InChIKey of 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate;hydrochloride?
The InChIKey is VBAYCUMUHNVBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2.ClH/c9-8(10,11)2-5-15-7(14)13-4-1-3-12-6-13;/h1,3-4H,2,5-6H2;1H.
What are the key properties of 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate;hydrochloride?
3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate;hydrochloride has a molecular weight of 258.63 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 174866521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).