butan-1-ol;4-(trifluoromethyl)pyrimidine

C9H13F3N2O — CID 174376139

IUPACbutan-1-ol;4-(trifluoromethyl)pyrimidine
SMILESCCCCO.FC(F)(F)c1ccncn1
InChIInChI=1S/C5H3F3N2.C4H10O/c6-5(7,8)4-1-2-9-3-10-4;1-2-3-4-5/h1-3H;5H,2-4H2,1H3
InChIKeyNMSFNEWBBBNZJJ-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.27
Rot. Bonds2

About butan-1-ol;4-(trifluoromethyl)pyrimidine

butan-1-ol;4-(trifluoromethyl)pyrimidine (PubChem CID 174376139) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is butan-1-ol;4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Namebutan-1-ol;4-(trifluoromethyl)pyrimidine
PubChem CID174376139
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Namebutan-1-ol;4-(trifluoromethyl)pyrimidine
SMILESCCCCO.FC(F)(F)c1ccncn1
InChIInChI=1S/C5H3F3N2.C4H10O/c6-5(7,8)4-1-2-9-3-10-4;1-2-3-4-5/h1-3H;5H,2-4H2,1H3
InChIKeyNMSFNEWBBBNZJJ-UHFFFAOYSA-N
XLogP2.27
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butan-1-ol;4-(trifluoromethyl)pyrimidine?
The IUPAC name of butan-1-ol;4-(trifluoromethyl)pyrimidine (CID 174376139) is butan-1-ol;4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for butan-1-ol;4-(trifluoromethyl)pyrimidine?
The canonical SMILES for butan-1-ol;4-(trifluoromethyl)pyrimidine is CCCCO.FC(F)(F)c1ccncn1.
What is the InChIKey of butan-1-ol;4-(trifluoromethyl)pyrimidine?
The InChIKey is NMSFNEWBBBNZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2.C4H10O/c6-5(7,8)4-1-2-9-3-10-4;1-2-3-4-5/h1-3H;5H,2-4H2,1H3.
What are the key properties of butan-1-ol;4-(trifluoromethyl)pyrimidine?
butan-1-ol;4-(trifluoromethyl)pyrimidine has a molecular weight of 222.21 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 174376139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).