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

C9H11F6N3O — CID 103312634

IUPAC3,3,3-trifluoro-1-(3-propyltriazol-4-yl)-2-(trifluoromethyl)propan-1-ol
SMILESCCCn1nncc1C(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F6N3O/c1-2-3-18-5(4-16-17-18)6(19)7(8(10,11)12)9(13,14)15/h4,6-7,19H,2-3H2,1H3
InChIKeyBKEOLKAXMNXUPY-UHFFFAOYSA-N
MW291.20 g/mol
LogP2.46
Rot. Bonds4

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

3,3,3-trifluoro-1-(3-propyltriazol-4-yl)-2-(trifluoromethyl)propan-1-ol (PubChem CID 103312634) has the molecular formula C9H11F6N3O and a molecular weight of 291.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(3-propyltriazol-4-yl)-2-(trifluoromethyl)propan-1-ol.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(3-propyltriazol-4-yl)-2-(trifluoromethyl)propan-1-ol
PubChem CID103312634
Molecular FormulaC9H11F6N3O
Molecular Weight291.20 g/mol
Exact Mass291.08
IUPAC Name3,3,3-trifluoro-1-(3-propyltriazol-4-yl)-2-(trifluoromethyl)propan-1-ol
SMILESCCCn1nncc1C(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F6N3O/c1-2-3-18-5(4-16-17-18)6(19)7(8(10,11)12)9(13,14)15/h4,6-7,19H,2-3H2,1H3
InChIKeyBKEOLKAXMNXUPY-UHFFFAOYSA-N
XLogP2.46
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(3-propyltriazol-4-yl)-2-(trifluoromethyl)propan-1-ol?
The IUPAC name of 3,3,3-trifluoro-1-(3-propyltriazol-4-yl)-2-(trifluoromethyl)propan-1-ol (CID 103312634) is 3,3,3-trifluoro-1-(3-propyltriazol-4-yl)-2-(trifluoromethyl)propan-1-ol.
What is the SMILES notation for 3,3,3-trifluoro-1-(3-propyltriazol-4-yl)-2-(trifluoromethyl)propan-1-ol?
The canonical SMILES for 3,3,3-trifluoro-1-(3-propyltriazol-4-yl)-2-(trifluoromethyl)propan-1-ol is CCCn1nncc1C(O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-1-(3-propyltriazol-4-yl)-2-(trifluoromethyl)propan-1-ol?
The InChIKey is BKEOLKAXMNXUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6N3O/c1-2-3-18-5(4-16-17-18)6(19)7(8(10,11)12)9(13,14)15/h4,6-7,19H,2-3H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-(3-propyltriazol-4-yl)-2-(trifluoromethyl)propan-1-ol?
3,3,3-trifluoro-1-(3-propyltriazol-4-yl)-2-(trifluoromethyl)propan-1-ol has a molecular weight of 291.20 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(3-propyltriazol-4-yl)-2-(trifluoromethyl)propan-1-ol is sourced from PubChem (CID 103312634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).