1-[[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid

C13H12ClFN4O2 — CID 115447209

IUPAC1-[[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2cccc(F)c2Cl)CCC1
InChIInChI=1S/C13H12ClFN4O2/c14-10-8(3-1-4-9(10)15)11-16-17-18-19(11)7-13(12(20)21)5-2-6-13/h1,3-4H,2,5-7H2,(H,20,21)
InChIKeyUXPDXCQLHTVNFM-UHFFFAOYSA-N
MW310.72 g/mol
LogP2.39
Rot. Bonds4

About 1-[[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid

1-[[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115447209) has the molecular formula C13H12ClFN4O2 and a molecular weight of 310.72 g/mol. Its IUPAC name is 1-[[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID115447209
Molecular FormulaC13H12ClFN4O2
Molecular Weight310.72 g/mol
Exact Mass310.06
IUPAC Name1-[[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2cccc(F)c2Cl)CCC1
InChIInChI=1S/C13H12ClFN4O2/c14-10-8(3-1-4-9(10)15)11-16-17-18-19(11)7-13(12(20)21)5-2-6-13/h1,3-4H,2,5-7H2,(H,20,21)
InChIKeyUXPDXCQLHTVNFM-UHFFFAOYSA-N
XLogP2.39
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-(2-chlorophenyl)tetrazol-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 115434568
1-[[5-(2-bromo-6-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 114561310
1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 115447259
2-[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]acetic acid
CID 81461870
1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 107995350
1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 115434677
1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 115451940
1-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 113311517
1-[[5-(2-chlorofuran-3-yl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 106690601
1-[[5-(5-fluoro-2-pyridinyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 104643317
1-[[5-(2-methoxyphenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 115451936
1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclopentane-1-carboxylic acid
CID 102923004

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 115447209) is 1-[[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(Cn2nnnc2-c2cccc(F)c2Cl)CCC1.
What is the InChIKey of 1-[[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is UXPDXCQLHTVNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O2/c14-10-8(3-1-4-9(10)15)11-16-17-18-19(11)7-13(12(20)21)5-2-6-13/h1,3-4H,2,5-7H2,(H,20,21).
What are the key properties of 1-[[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 310.72 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115447209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).