4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol

C8H13F2N3O — CID 70529091

IUPAC4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(CF)(CF)C(O)Cn1cncn1
InChIInChI=1S/C8H13F2N3O/c1-8(3-9,4-10)7(14)2-13-6-11-5-12-13/h5-7,14H,2-4H2,1H3
InChIKeyDIECOKYFZDDTAD-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.58
Rot. Bonds5

About 4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol

4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 70529091) has the molecular formula C8H13F2N3O and a molecular weight of 205.21 g/mol. Its IUPAC name is 4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID70529091
Molecular FormulaC8H13F2N3O
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(CF)(CF)C(O)Cn1cncn1
InChIInChI=1S/C8H13F2N3O/c1-8(3-9,4-10)7(14)2-13-6-11-5-12-13/h5-7,14H,2-4H2,1H3
InChIKeyDIECOKYFZDDTAD-UHFFFAOYSA-N
XLogP0.58
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 70529091) is 4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(CF)(CF)C(O)Cn1cncn1.
What is the InChIKey of 4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is DIECOKYFZDDTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3O/c1-8(3-9,4-10)7(14)2-13-6-11-5-12-13/h5-7,14H,2-4H2,1H3.
What are the key properties of 4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 205.21 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 70529091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).