(3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate

C12H11F3N4O2 — CID 23540949

IUPAC(3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate
SMILESCC(COC(=O)c1ccc(-c2nn[nH]n2)cc1)C(F)(F)F
InChIInChI=1S/C12H11F3N4O2/c1-7(12(13,14)15)6-21-11(20)9-4-2-8(3-5-9)10-16-18-19-17-10/h2-5,7H,6H2,1H3,(H,16,17,18,19)
InChIKeyJNUMLVVISLZZGK-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.22
Rot. Bonds4

About (3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate

(3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate (PubChem CID 23540949) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is (3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate.

Molecular Properties

Compound Name(3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate
PubChem CID23540949
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name(3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate
SMILESCC(COC(=O)c1ccc(-c2nn[nH]n2)cc1)C(F)(F)F
InChIInChI=1S/C12H11F3N4O2/c1-7(12(13,14)15)6-21-11(20)9-4-2-8(3-5-9)10-16-18-19-17-10/h2-5,7H,6H2,1H3,(H,16,17,18,19)
InChIKeyJNUMLVVISLZZGK-UHFFFAOYSA-N
XLogP2.22
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

pent-2-ynyl 4-(2H-tetrazol-5-yl)benzoate
CID 23541057
4-(2H-tetrazol-5-yl)benzohydrazide
CID 43091169
2-methyl-3-(methylamino)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 119778417
N-ethoxy-4-(2H-tetrazol-5-yl)benzamide
CID 60717193
propan-2-yl 2-amino-4,4-dimethyl-2-[4-(2H-tetrazol-5-yl)phenyl]pentanoate
CID 138552208
(2S)-2-amino-3-[4-(2H-tetrazol-5-yl)phenyl]propanoic acid
CID 69315806
cyclohexyl 4-(2H-tetrazol-5-yl)benzoate
CID 23540992
N-(3-propan-2-yloxypropyl)-4-(2H-tetrazol-5-yl)benzamide
CID 25487562
(2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride
CID 119778410
2-methyl-2-[[4-(2H-tetrazol-5-yl)benzoyl]amino]propanoic acid
CID 61261161
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-(2H-tetrazol-5-yl)benzamide
CID 79384598
4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid
CID 57457060

Frequently Asked Questions

What is the IUPAC name of (3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate?
The IUPAC name of (3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate (CID 23540949) is (3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate.
What is the SMILES notation for (3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate?
The canonical SMILES for (3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate is CC(COC(=O)c1ccc(-c2nn[nH]n2)cc1)C(F)(F)F.
What is the InChIKey of (3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate?
The InChIKey is JNUMLVVISLZZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c1-7(12(13,14)15)6-21-11(20)9-4-2-8(3-5-9)10-16-18-19-17-10/h2-5,7H,6H2,1H3,(H,16,17,18,19).
What are the key properties of (3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate?
(3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate has a molecular weight of 300.24 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate is sourced from PubChem (CID 23540949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).