1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol

C16H21F2N3O2 — CID 70521691

IUPAC1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(n1cncn1)C(O)(COc1ccc(F)cc1)C(C)(C)CF
InChIInChI=1S/C16H21F2N3O2/c1-12(21-11-19-10-20-21)16(22,15(2,3)8-17)9-23-14-6-4-13(18)5-7-14/h4-7,10-12,22H,8-9H2,1-3H3
InChIKeyPBOZFZNCQDWNLK-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.78
Rot. Bonds7

About 1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol

1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol (PubChem CID 70521691) has the molecular formula C16H21F2N3O2 and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol.

Molecular Properties

Compound Name1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol
PubChem CID70521691
Molecular FormulaC16H21F2N3O2
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC Name1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(n1cncn1)C(O)(COc1ccc(F)cc1)C(C)(C)CF
InChIInChI=1S/C16H21F2N3O2/c1-12(21-11-19-10-20-21)16(22,15(2,3)8-17)9-23-14-6-4-13(18)5-7-14/h4-7,10-12,22H,8-9H2,1-3H3
InChIKeyPBOZFZNCQDWNLK-UHFFFAOYSA-N
XLogP2.78
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol with MolForge

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Related Compounds

1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole
CID 23042744
1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 23042742
2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)-1-trimethylsilylbutan-2-ol
CID 10804679
1-[1-fluoro-1,1-bis(4-fluorophenyl)propan-2-yl]-1,2,4-triazole
CID 70481120
1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 12941295
propan-2-yl 3-(4-fluorophenoxy)-2,2-dimethylpropanoate
CID 146593720
3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride
CID 82041206
9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol
CID 70905112
4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13200583
1-[(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazolidin-2-one
CID 54325617
1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 22163228
1-(4-iodophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 58149518

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol?
The IUPAC name of 1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol (CID 70521691) is 1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol.
What is the SMILES notation for 1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol?
The canonical SMILES for 1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol is CC(n1cncn1)C(O)(COc1ccc(F)cc1)C(C)(C)CF.
What is the InChIKey of 1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol?
The InChIKey is PBOZFZNCQDWNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O2/c1-12(21-11-19-10-20-21)16(22,15(2,3)8-17)9-23-14-6-4-13(18)5-7-14/h4-7,10-12,22H,8-9H2,1-3H3.
What are the key properties of 1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol?
1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol has a molecular weight of 325.36 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol is sourced from PubChem (CID 70521691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).