3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one

C13H11ClF3N5O — CID 3311918

IUPAC3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
SMILESCN(C)C=C(C(=O)C(F)(F)F)c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClF3N5O/c1-21(2)7-10(11(23)13(15,16)17)12-18-19-20-22(12)9-5-3-8(14)4-6-9/h3-7H,1-2H3
InChIKeyVOQJFDFNFMMISM-UHFFFAOYSA-N
MW345.71 g/mol
LogP2.35
Rot. Bonds4

About 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one

3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one (PubChem CID 3311918) has the molecular formula C13H11ClF3N5O and a molecular weight of 345.71 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
PubChem CID3311918
Molecular FormulaC13H11ClF3N5O
Molecular Weight345.71 g/mol
Exact Mass345.06
IUPAC Name3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
SMILESCN(C)C=C(C(=O)C(F)(F)F)c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClF3N5O/c1-21(2)7-10(11(23)13(15,16)17)12-18-19-20-22(12)9-5-3-8(14)4-6-9/h3-7H,1-2H3
InChIKeyVOQJFDFNFMMISM-UHFFFAOYSA-N
XLogP2.35
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one
CID 2780793
(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one
CID 2780790
(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one
CID 2780803
(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one
CID 6391508
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one
CID 2802087
(E)-1-(2-chlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 22301982
(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6075100
(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6108591
1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one
CID 3642835
(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 93017072
(Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one
CID 98093019
(E)-1-(2,4-difluorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 20835075

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one (CID 3311918) is 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one is CN(C)C=C(C(=O)C(F)(F)F)c1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is VOQJFDFNFMMISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N5O/c1-21(2)7-10(11(23)13(15,16)17)12-18-19-20-22(12)9-5-3-8(14)4-6-9/h3-7H,1-2H3.
What are the key properties of 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 345.71 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 3311918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).