3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoyl chloride

C19H15ClF2N4O — CID 14723871

IUPAC3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoyl chloride
SMILESCC(C)n1nnnc1C(C(=O)Cl)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H15ClF2N4O/c1-11(2)26-19(23-24-25-26)17(18(20)27)16(12-3-7-14(21)8-4-12)13-5-9-15(22)10-6-13/h3-11H,1-2H3
InChIKeyGFWRMUQLGLPNKB-UHFFFAOYSA-N
MW388.81 g/mol
LogP4.26
Rot. Bonds5

About 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoyl chloride

3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoyl chloride (PubChem CID 14723871) has the molecular formula C19H15ClF2N4O and a molecular weight of 388.81 g/mol. Its IUPAC name is 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoyl chloride.

Molecular Properties

Compound Name3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoyl chloride
PubChem CID14723871
Molecular FormulaC19H15ClF2N4O
Molecular Weight388.81 g/mol
Exact Mass388.09
IUPAC Name3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoyl chloride
SMILESCC(C)n1nnnc1C(C(=O)Cl)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H15ClF2N4O/c1-11(2)26-19(23-24-25-26)17(18(20)27)16(12-3-7-14(21)8-4-12)13-5-9-15(22)10-6-13/h3-11H,1-2H3
InChIKeyGFWRMUQLGLPNKB-UHFFFAOYSA-N
XLogP4.26
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoyl chloride?
The IUPAC name of 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoyl chloride (CID 14723871) is 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoyl chloride.
What is the SMILES notation for 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoyl chloride?
The canonical SMILES for 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoyl chloride is CC(C)n1nnnc1C(C(=O)Cl)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoyl chloride?
The InChIKey is GFWRMUQLGLPNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N4O/c1-11(2)26-19(23-24-25-26)17(18(20)27)16(12-3-7-14(21)8-4-12)13-5-9-15(22)10-6-13/h3-11H,1-2H3.
What are the key properties of 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoyl chloride?
3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoyl chloride has a molecular weight of 388.81 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoyl chloride is sourced from PubChem (CID 14723871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).