4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol

C9H10BrF3N2O2 — CID 171892373

IUPAC4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
SMILESOC(CCBr)C(O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C9H10BrF3N2O2/c10-2-1-6(16)7(17)5-3-14-8(15-4-5)9(11,12)13/h3-4,6-7,16-17H,1-2H2
InChIKeyZFDHYPNYMTXMPD-UHFFFAOYSA-N
MW315.09 g/mol
LogP1.67
Rot. Bonds4

About 4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol

4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol (PubChem CID 171892373) has the molecular formula C9H10BrF3N2O2 and a molecular weight of 315.09 g/mol. Its IUPAC name is 4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
PubChem CID171892373
Molecular FormulaC9H10BrF3N2O2
Molecular Weight315.09 g/mol
Exact Mass313.99
IUPAC Name4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
SMILESOC(CCBr)C(O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C9H10BrF3N2O2/c10-2-1-6(16)7(17)5-3-14-8(15-4-5)9(11,12)13/h3-4,6-7,16-17H,1-2H2
InChIKeyZFDHYPNYMTXMPD-UHFFFAOYSA-N
XLogP1.67
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.09
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171891448
4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol
CID 171891754
methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 171895954
5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one
CID 171893065
4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol
CID 171892259
4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol
CID 171891786
1-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol
CID 141463807
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892884
2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid
CID 171892466
4-bromo-1-(2-chloro-4-pyridinyl)butane-1,2-diol
CID 171891492

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol?
The IUPAC name of 4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol (CID 171892373) is 4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol?
The canonical SMILES for 4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol is OC(CCBr)C(O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol?
The InChIKey is ZFDHYPNYMTXMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2O2/c10-2-1-6(16)7(17)5-3-14-8(15-4-5)9(11,12)13/h3-4,6-7,16-17H,1-2H2.
What are the key properties of 4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol?
4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol has a molecular weight of 315.09 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol is sourced from PubChem (CID 171892373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).