3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoic acid

C17H12F2N4O2 — CID 14539524

IUPAC3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoic acid
SMILESCn1nnnc1C(C(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H12F2N4O2/c1-23-16(20-21-22-23)15(17(24)25)14(10-2-6-12(18)7-3-10)11-4-8-13(19)9-5-11/h2-9H,1H3,(H,24,25)
InChIKeyRMGDVNHUQUBYKA-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.53
Rot. Bonds4

About 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoic acid

3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoic acid (PubChem CID 14539524) has the molecular formula C17H12F2N4O2 and a molecular weight of 342.31 g/mol. Its IUPAC name is 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoic acid
PubChem CID14539524
Molecular FormulaC17H12F2N4O2
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoic acid
SMILESCn1nnnc1C(C(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H12F2N4O2/c1-23-16(20-21-22-23)15(17(24)25)14(10-2-6-12(18)7-3-10)11-4-8-13(19)9-5-11/h2-9H,1H3,(H,24,25)
InChIKeyRMGDVNHUQUBYKA-UHFFFAOYSA-N
XLogP2.53
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3,3-bis(4-fluorophenyl)-2-(1-methyl-1H-tetrazol-5-yl)-2-propenoate
CID 14539522
3,3-Bis(4-fluorophenyl)-2-(1-methyl-1H-tetrazol-5-yl)-2-propenoyl chloride
CID 14539525
3,3-Bis(4-fluorophenyl)-2-(1-methyl-1H-tetrazol-5-yl)-2-propenol
CID 14539526
3,3-bis(4-fluorophenyl)-2-(1-methyl-1H-tetrazol-5-yl)propenal
CID 14539527
(2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
CID 14539529
ethyl 3,3-bis(4-fluorophenyl)-2-(1-ethyl-1H-tetrazol-5-yl)-2-propenoate
CID 14723820
3,3-Bis(4-fluorophenyl)-2-(2-methyl-2H-tetrazol-5-yl)-2-propenoic Acid
CID 14723822
3,3-Bis(4-fluorophenyl)-2-(1-ethyl-1H-tetrazol-5-yl)-2-propenol
CID 14723823
3,3-Bis(4-fluorophenyl)-2-(1-ethyl-1H-tetrazol-5-yl)-2-propenal
CID 14723826
ethyl 3,3-bis(4-fluorophenyl)-2-[1-(1-methylethyl)-1H-tetrazol-5-yl]-2-propenoate
CID 14723869
3,3-Bis(4-fluorophenyl)-2-[1-(1-methylethyl)-1H-tetrazol-5-yl]-2-propenoic acid
CID 14723870
3,3-Bis(4-fluoro-3-methylphenyl)-2-(1-methyl-1H-tetrazol-5-yl)-2-propenal
CID 14723917

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoic acid?
The IUPAC name of 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoic acid (CID 14539524) is 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoic acid?
The canonical SMILES for 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoic acid is Cn1nnnc1C(C(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoic acid?
The InChIKey is RMGDVNHUQUBYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O2/c1-23-16(20-21-22-23)15(17(24)25)14(10-2-6-12(18)7-3-10)11-4-8-13(19)9-5-11/h2-9H,1H3,(H,24,25).
What are the key properties of 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoic acid?
3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoic acid has a molecular weight of 342.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 14539524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).