(3-bromo-2-fluorophenyl)methyl 4-(tetrazol-1-yl)benzoate

C15H10BrFN4O2 — CID 146023925

IUPAC(3-bromo-2-fluorophenyl)methyl 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCc1cccc(Br)c1F)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C15H10BrFN4O2/c16-13-3-1-2-11(14(13)17)8-23-15(22)10-4-6-12(7-5-10)21-9-18-19-20-21/h1-7,9H,8H2
InChIKeyCHWAUKWEAJFVRF-UHFFFAOYSA-N
MW377.17 g/mol
LogP2.92
Rot. Bonds4

About (3-bromo-2-fluorophenyl)methyl 4-(tetrazol-1-yl)benzoate

(3-bromo-2-fluorophenyl)methyl 4-(tetrazol-1-yl)benzoate (PubChem CID 146023925) has the molecular formula C15H10BrFN4O2 and a molecular weight of 377.17 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)methyl 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)methyl 4-(tetrazol-1-yl)benzoate
PubChem CID146023925
Molecular FormulaC15H10BrFN4O2
Molecular Weight377.17 g/mol
Exact Mass376.00
IUPAC Name(3-bromo-2-fluorophenyl)methyl 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCc1cccc(Br)c1F)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C15H10BrFN4O2/c16-13-3-1-2-11(14(13)17)8-23-15(22)10-4-6-12(7-5-10)21-9-18-19-20-21/h1-7,9H,8H2
InChIKeyCHWAUKWEAJFVRF-UHFFFAOYSA-N
XLogP2.92
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.17
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-fluorophenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 30393199
(2-bromophenyl)methyl 2-(tetrazol-1-yl)benzoate
CID 7399609
(5-acetyl-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate
CID 2535559
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(tetrazol-1-yl)benzoate
CID 55494808
(4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate
CID 7500799
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(tetrazol-1-yl)benzoate
CID 8902803
1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate
CID 7500782
methyl 5-[[4-(tetrazol-1-yl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2570777
[2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535527
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535658
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2665566
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535996

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)methyl 4-(tetrazol-1-yl)benzoate?
The IUPAC name of (3-bromo-2-fluorophenyl)methyl 4-(tetrazol-1-yl)benzoate (CID 146023925) is (3-bromo-2-fluorophenyl)methyl 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for (3-bromo-2-fluorophenyl)methyl 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for (3-bromo-2-fluorophenyl)methyl 4-(tetrazol-1-yl)benzoate is O=C(OCc1cccc(Br)c1F)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of (3-bromo-2-fluorophenyl)methyl 4-(tetrazol-1-yl)benzoate?
The InChIKey is CHWAUKWEAJFVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN4O2/c16-13-3-1-2-11(14(13)17)8-23-15(22)10-4-6-12(7-5-10)21-9-18-19-20-21/h1-7,9H,8H2.
What are the key properties of (3-bromo-2-fluorophenyl)methyl 4-(tetrazol-1-yl)benzoate?
(3-bromo-2-fluorophenyl)methyl 4-(tetrazol-1-yl)benzoate has a molecular weight of 377.17 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluorophenyl)methyl 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 146023925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).