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

C17H11ClF2N4O — CID 14539525

IUPAC3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoyl chloride
SMILESCn1nnnc1C(C(=O)Cl)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H11ClF2N4O/c1-24-17(21-22-23-24)15(16(18)25)14(10-2-6-12(19)7-3-10)11-4-8-13(20)9-5-11/h2-9H,1H3
InChIKeyZNDNTARTIBZYTL-UHFFFAOYSA-N
MW360.75 g/mol
LogP3.21
Rot. Bonds4

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

3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoyl chloride (PubChem CID 14539525) has the molecular formula C17H11ClF2N4O and a molecular weight of 360.75 g/mol. Its IUPAC name is 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoyl chloride.

Molecular Properties

Compound Name3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoyl chloride
PubChem CID14539525
Molecular FormulaC17H11ClF2N4O
Molecular Weight360.75 g/mol
Exact Mass360.06
IUPAC Name3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoyl chloride
SMILESCn1nnnc1C(C(=O)Cl)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H11ClF2N4O/c1-24-17(21-22-23-24)15(16(18)25)14(10-2-6-12(19)7-3-10)11-4-8-13(20)9-5-11/h2-9H,1H3
InChIKeyZNDNTARTIBZYTL-UHFFFAOYSA-N
XLogP3.21
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 53.21
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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Related Compounds

1,1-Bis(4-fluorophenyl)-2-(1-methyl-1H-tetrazol-5-yl)-1-propene
CID 14423939
bis(4-fluorophenyl)-2-(1-methyl-1H-tetrazol-5-yl)-2-propenoic acid
CID 14539524
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
3,3-Bis(4-fluorophenyl)-2-(1-ethyl-1H-tetrazol-5-yl)-2-propenal
CID 14723826
(2E)-4-(1-ethyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal
CID 14723830
(2E)-5,5-bis(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
CID 14723833
(2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
CID 14723834
3,3-Bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoyl chloride
CID 14723871
3,3-Bis(4-fluorophenyl)-2-[1-(1-methylethyl)-1H-tetrazol-5-yl]-2-propenal
CID 14723873
3,3-Bis(4-fluoro-3-methylphenyl)-2-(1-methyl-1H-tetrazol-5-yl)-2-propenal
CID 14723917
(2E)-5,5-bis(4-fluoro-3-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
CID 14723918

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoyl chloride?
The IUPAC name of 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoyl chloride (CID 14539525) is 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoyl chloride.
What is the SMILES notation for 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoyl chloride?
The canonical SMILES for 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoyl chloride is Cn1nnnc1C(C(=O)Cl)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoyl chloride?
The InChIKey is ZNDNTARTIBZYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N4O/c1-24-17(21-22-23-24)15(16(18)25)14(10-2-6-12(19)7-3-10)11-4-8-13(20)9-5-11/h2-9H,1H3.
What are the key properties of 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoyl chloride?
3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoyl chloride has a molecular weight of 360.75 g/mol, XLogP of 3.21, 4 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-methyltetrazol-5-yl)prop-2-enoyl chloride is sourced from PubChem (CID 14539525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).