1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxylic acid

C21H14F3N3O4 — CID 58985895

IUPAC1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nnn2-c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H14F3N3O4/c22-21(23,24)31-17-6-1-13(2-7-17)12-30-16-8-4-15(5-9-16)27-19-10-3-14(20(28)29)11-18(19)25-26-27/h1-11H,12H2,(H,28,29)
InChIKeyPNGACDSBEFTBEC-UHFFFAOYSA-N
MW429.35 g/mol
LogP4.60
Rot. Bonds6

About 1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxylic acid

1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxylic acid (PubChem CID 58985895) has the molecular formula C21H14F3N3O4 and a molecular weight of 429.35 g/mol. Its IUPAC name is 1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxylic acid
PubChem CID58985895
Molecular FormulaC21H14F3N3O4
Molecular Weight429.35 g/mol
Exact Mass429.09
IUPAC Name1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nnn2-c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H14F3N3O4/c22-21(23,24)31-17-6-1-13(2-7-17)12-30-16-8-4-15(5-9-16)27-19-10-3-14(20(28)29)11-18(19)25-26-27/h1-11H,12H2,(H,28,29)
InChIKeyPNGACDSBEFTBEC-UHFFFAOYSA-N
XLogP4.60
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-(4-octylphenoxy)-2-oxopropyl)-1H-benzo[d][1,2,3]triazole-5-carboxylic acid
CID 44591641
1-(3-(4-octylphenoxy)-2-oxopropyl)-1H-benzo[d][1,2,3]triazole-6-carboxylic acid
CID 44591642
1-(3-Hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
CID 166629298
1-(5,5,8,8-Tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
CID 166632940
1-[(3-Methoxyphenyl)methyl]-1H-benzotriazole-5-carboxylic acid
CID 9971057
1-[(4-Methoxyphenyl)methyl]benzotriazole-5-carboxylic acid
CID 10334012
2,3-Bis(4-ethoxyphenyl)quinoxaline-6-carboxylic acid
CID 4369937
N-(oxan-4-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide
CID 16720870
N-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide
CID 24739893
N-(2-hydroxyethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide
CID 24739894
N-propan-2-yl-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide
CID 24739895
1-[1-[(3,5-Diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
CID 25072532

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxylic acid (CID 58985895) is 1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nnn2-c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxylic acid?
The InChIKey is PNGACDSBEFTBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O4/c22-21(23,24)31-17-6-1-13(2-7-17)12-30-16-8-4-15(5-9-16)27-19-10-3-14(20(28)29)11-18(19)25-26-27/h1-11H,12H2,(H,28,29).
What are the key properties of 1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxylic acid?
1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxylic acid has a molecular weight of 429.35 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 58985895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).