1-(3-ethyltriazol-4-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol

C8H9F6N3O — CID 114213606

IUPAC1-(3-ethyltriazol-4-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
SMILESCCn1nncc1C(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F6N3O/c1-2-17-4(3-15-16-17)5(18)6(7(9,10)11)8(12,13)14/h3,5-6,18H,2H2,1H3
InChIKeyJXRKMZPOQAXQJH-UHFFFAOYSA-N
MW277.17 g/mol
LogP2.07
Rot. Bonds3

About 1-(3-ethyltriazol-4-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol

1-(3-ethyltriazol-4-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol (PubChem CID 114213606) has the molecular formula C8H9F6N3O and a molecular weight of 277.17 g/mol. Its IUPAC name is 1-(3-ethyltriazol-4-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol.

Molecular Properties

Compound Name1-(3-ethyltriazol-4-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
PubChem CID114213606
Molecular FormulaC8H9F6N3O
Molecular Weight277.17 g/mol
Exact Mass277.06
IUPAC Name1-(3-ethyltriazol-4-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
SMILESCCn1nncc1C(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F6N3O/c1-2-17-4(3-15-16-17)5(18)6(7(9,10)11)8(12,13)14/h3,5-6,18H,2H2,1H3
InChIKeyJXRKMZPOQAXQJH-UHFFFAOYSA-N
XLogP2.07
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyltriazol-4-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
The IUPAC name of 1-(3-ethyltriazol-4-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol (CID 114213606) is 1-(3-ethyltriazol-4-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol.
What is the SMILES notation for 1-(3-ethyltriazol-4-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
The canonical SMILES for 1-(3-ethyltriazol-4-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol is CCn1nncc1C(O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(3-ethyltriazol-4-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
The InChIKey is JXRKMZPOQAXQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6N3O/c1-2-17-4(3-15-16-17)5(18)6(7(9,10)11)8(12,13)14/h3,5-6,18H,2H2,1H3.
What are the key properties of 1-(3-ethyltriazol-4-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
1-(3-ethyltriazol-4-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol has a molecular weight of 277.17 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyltriazol-4-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol is sourced from PubChem (CID 114213606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).