2-(3-fluoro-4-phenylmethoxybutyl)triazole

C13H16FN3O — CID 134462837

IUPAC2-(3-fluoro-4-phenylmethoxybutyl)triazole
SMILESFC(CCn1nccn1)COCc1ccccc1
InChIInChI=1S/C13H16FN3O/c14-13(6-9-17-15-7-8-16-17)11-18-10-12-4-2-1-3-5-12/h1-5,7-8,13H,6,9-11H2
InChIKeyKDDSMUFCIAMWNP-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.22
Rot. Bonds7

About 2-(3-fluoro-4-phenylmethoxybutyl)triazole

2-(3-fluoro-4-phenylmethoxybutyl)triazole (PubChem CID 134462837) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-(3-fluoro-4-phenylmethoxybutyl)triazole.

Molecular Properties

Compound Name2-(3-fluoro-4-phenylmethoxybutyl)triazole
PubChem CID134462837
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name2-(3-fluoro-4-phenylmethoxybutyl)triazole
SMILESFC(CCn1nccn1)COCc1ccccc1
InChIInChI=1S/C13H16FN3O/c14-13(6-9-17-15-7-8-16-17)11-18-10-12-4-2-1-3-5-12/h1-5,7-8,13H,6,9-11H2
InChIKeyKDDSMUFCIAMWNP-UHFFFAOYSA-N
XLogP2.22
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-difluoropropoxymethylbenzene
CID 86233522
2-fluorobutoxymethylbenzene
CID 121368179
[(2R)-3-chloro-2-fluoropropoxy]methylbenzene
CID 69067716
2-(3,3-difluoro-4-phenylmethoxybutyl)triazole
CID 146967401
[(2S)-2-fluoropent-4-enoxy]methylbenzene
CID 166140557
2-phenylmethoxyethane-1,1-diol
CID 59866645
[(2S)-2-fluoro-3-phenylmethoxypropyl] sulfite
CID 89164243
[(3R)-3-fluoro-3-iodopropoxy]methylbenzene
CID 125475539
(2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate
CID 76649585
2,2-dibromoethoxymethylbenzene
CID 14668834
(2R)-2-fluoro-4-phenylmethoxybutan-1-ol
CID 129405204
(2-benzyl-3-phenylmethoxypropoxy)methylbenzene
CID 139384668

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-phenylmethoxybutyl)triazole?
The IUPAC name of 2-(3-fluoro-4-phenylmethoxybutyl)triazole (CID 134462837) is 2-(3-fluoro-4-phenylmethoxybutyl)triazole.
What is the SMILES notation for 2-(3-fluoro-4-phenylmethoxybutyl)triazole?
The canonical SMILES for 2-(3-fluoro-4-phenylmethoxybutyl)triazole is FC(CCn1nccn1)COCc1ccccc1.
What is the InChIKey of 2-(3-fluoro-4-phenylmethoxybutyl)triazole?
The InChIKey is KDDSMUFCIAMWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c14-13(6-9-17-15-7-8-16-17)11-18-10-12-4-2-1-3-5-12/h1-5,7-8,13H,6,9-11H2.
What are the key properties of 2-(3-fluoro-4-phenylmethoxybutyl)triazole?
2-(3-fluoro-4-phenylmethoxybutyl)triazole has a molecular weight of 249.29 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-phenylmethoxybutyl)triazole is sourced from PubChem (CID 134462837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).