1-[2-(2-fluoro-4-phenylmethoxyphenyl)ethyl]benzotriazole

C21H18FN3O — CID 58272738

IUPAC1-[2-(2-fluoro-4-phenylmethoxyphenyl)ethyl]benzotriazole
SMILESFc1cc(OCc2ccccc2)ccc1CCn1nnc2ccccc21
InChIInChI=1S/C21H18FN3O/c22-19-14-18(26-15-16-6-2-1-3-7-16)11-10-17(19)12-13-25-21-9-5-4-8-20(21)23-24-25/h1-11,14H,12-13,15H2
InChIKeyDFKLBMFNTGDAKT-UHFFFAOYSA-N
MW347.39 g/mol
LogP4.39
Rot. Bonds6

About 1-[2-(2-fluoro-4-phenylmethoxyphenyl)ethyl]benzotriazole

1-[2-(2-fluoro-4-phenylmethoxyphenyl)ethyl]benzotriazole (PubChem CID 58272738) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-[2-(2-fluoro-4-phenylmethoxyphenyl)ethyl]benzotriazole.

Molecular Properties

Compound Name1-[2-(2-fluoro-4-phenylmethoxyphenyl)ethyl]benzotriazole
PubChem CID58272738
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name1-[2-(2-fluoro-4-phenylmethoxyphenyl)ethyl]benzotriazole
SMILESFc1cc(OCc2ccccc2)ccc1CCn1nnc2ccccc21
InChIInChI=1S/C21H18FN3O/c22-19-14-18(26-15-16-6-2-1-3-7-16)11-10-17(19)12-13-25-21-9-5-4-8-20(21)23-24-25/h1-11,14H,12-13,15H2
InChIKeyDFKLBMFNTGDAKT-UHFFFAOYSA-N
XLogP4.39
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole
CID 134179259
1,6-Bis(4-propan-2-yloxyphenyl)benzotriazole
CID 134179628
1-(Phenoxymethyl)-1H-benzotriazole
CID 640750
1-[2-(3,4-Dimethylphenoxy)ethyl]benzotriazole
CID 2986045
1-[2-(4-Allyl-2-methoxy-phenoxy)-ethyl]-1H-benzotriazole
CID 2987517
1-[2-(2,5-dimethylphenoxy)ethyl]-1H-benzotriazole
CID 6490952
4'-[3-(1H-benzotriazol-1-yl)-2-hydroxypropoxy]biphenyl-4-carbonitrile
CID 661442
1-(1-Benzotriazolyl)-3-(2-methylphenoxy)-2-propanol
CID 3133140
(E)-2-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 6475811
4-(4-Methoxy-phenyl)-1,2-dihydro-3,9,9a-triaza-fluorene
CID 25161741
({4-[2-Benzotriazol-1-yl-3-(4-benzyloxy-phenyl)-2-phenyl-propyl]-phenyl}-difluoro-methyl)-phosphonic acid
CID 44265863
1-Benzotriazol-1-yl-3-(4-octylphenoxy)propan-2-one
CID 46230537

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoro-4-phenylmethoxyphenyl)ethyl]benzotriazole?
The IUPAC name of 1-[2-(2-fluoro-4-phenylmethoxyphenyl)ethyl]benzotriazole (CID 58272738) is 1-[2-(2-fluoro-4-phenylmethoxyphenyl)ethyl]benzotriazole.
What is the SMILES notation for 1-[2-(2-fluoro-4-phenylmethoxyphenyl)ethyl]benzotriazole?
The canonical SMILES for 1-[2-(2-fluoro-4-phenylmethoxyphenyl)ethyl]benzotriazole is Fc1cc(OCc2ccccc2)ccc1CCn1nnc2ccccc21.
What is the InChIKey of 1-[2-(2-fluoro-4-phenylmethoxyphenyl)ethyl]benzotriazole?
The InChIKey is DFKLBMFNTGDAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O/c22-19-14-18(26-15-16-6-2-1-3-7-16)11-10-17(19)12-13-25-21-9-5-4-8-20(21)23-24-25/h1-11,14H,12-13,15H2.
What are the key properties of 1-[2-(2-fluoro-4-phenylmethoxyphenyl)ethyl]benzotriazole?
1-[2-(2-fluoro-4-phenylmethoxyphenyl)ethyl]benzotriazole has a molecular weight of 347.39 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoro-4-phenylmethoxyphenyl)ethyl]benzotriazole is sourced from PubChem (CID 58272738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).