3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid

C14H10FN3O3 — CID 169099382

IUPAC3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid
SMILESCOc1ccc2c(c1)nnn2-c1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H10FN3O3/c1-21-9-3-5-13-11(7-9)16-17-18(13)12-4-2-8(14(19)20)6-10(12)15/h2-7H,1H3,(H,19,20)
InChIKeyIXRPALBIKZORJX-UHFFFAOYSA-N
MW287.25 g/mol
LogP2.27
Rot. Bonds3

About 3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid

3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid (PubChem CID 169099382) has the molecular formula C14H10FN3O3 and a molecular weight of 287.25 g/mol. Its IUPAC name is 3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid
PubChem CID169099382
Molecular FormulaC14H10FN3O3
Molecular Weight287.25 g/mol
Exact Mass287.07
IUPAC Name3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid
SMILESCOc1ccc2c(c1)nnn2-c1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H10FN3O3/c1-21-9-3-5-13-11(7-9)16-17-18(13)12-4-2-8(14(19)20)6-10(12)15/h2-7H,1H3,(H,19,20)
InChIKeyIXRPALBIKZORJX-UHFFFAOYSA-N
XLogP2.27
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid
CID 29077192
1-(3-methoxyphenyl)benzotriazole-5-carboxylic acid
CID 29077186
1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid
CID 107592835
3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid
CID 82769382
3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid
CID 82769135
N-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 164599787
1-[2,5-difluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole
CID 164599747
ethyl 2-(5-methoxybenzotriazol-1-yl)benzoate
CID 102097625
1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid
CID 107791128
3-(2,3,5-trifluorophenyl)benzotriazole-5-carboxylic acid
CID 82769520
1-(2,5-dibromophenyl)benzotriazole-5-carboxylic acid
CID 63527676
1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
CID 112708353

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid?
The IUPAC name of 3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid (CID 169099382) is 3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid is COc1ccc2c(c1)nnn2-c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid?
The InChIKey is IXRPALBIKZORJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O3/c1-21-9-3-5-13-11(7-9)16-17-18(13)12-4-2-8(14(19)20)6-10(12)15/h2-7H,1H3,(H,19,20).
What are the key properties of 3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid?
3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid has a molecular weight of 287.25 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid is sourced from PubChem (CID 169099382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).