1-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol

C8H5F3N2O — CID 141463807

IUPAC1-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol
SMILESC#CC(O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C8H5F3N2O/c1-2-6(14)5-3-12-7(13-4-5)8(9,10)11/h1,3-4,6,14H
InChIKeyYHSMBCHIIYIWJQ-UHFFFAOYSA-N
MW202.13 g/mol
LogP1.16
Rot. Bonds1

About 1-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol

1-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol (PubChem CID 141463807) has the molecular formula C8H5F3N2O and a molecular weight of 202.13 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol
PubChem CID141463807
Molecular FormulaC8H5F3N2O
Molecular Weight202.13 g/mol
Exact Mass202.04
IUPAC Name1-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol
SMILESC#CC(O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C8H5F3N2O/c1-2-6(14)5-3-12-7(13-4-5)8(9,10)11/h1,3-4,6,14H
InChIKeyYHSMBCHIIYIWJQ-UHFFFAOYSA-N
XLogP1.16
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
CID 171892373
2-amino-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetic acid
CID 82392538
2-methyl-5-propan-2-ylpyrimidine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine
CID 159606910
methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 171895954
[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
CID 55263556
4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol
CID 177210199
1-[2,6-difluoro-4-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 18175677
(1S)-1-(3-bromo-5-fluorophenyl)prop-2-yn-1-ol
CID 130563369
tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
CID 170832479
4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol
CID 172578462
(R)-2-methyl-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]propane-2-sulfinamide
CID 121397426
(2R)-2-(4-fluorophenyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
CID 129409507

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol?
The IUPAC name of 1-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol (CID 141463807) is 1-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol.
What is the SMILES notation for 1-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol?
The canonical SMILES for 1-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol is C#CC(O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 1-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol?
The InChIKey is YHSMBCHIIYIWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O/c1-2-6(14)5-3-12-7(13-4-5)8(9,10)11/h1,3-4,6,14H.
What are the key properties of 1-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol?
1-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol has a molecular weight of 202.13 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol is sourced from PubChem (CID 141463807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).