(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one

C13H12F3N5O — CID 2780790

IUPAC(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one
SMILESCN(C)/C=C(\C(=O)C(F)(F)F)c1nnnn1-c1ccccc1
InChIInChI=1S/C13H12F3N5O/c1-20(2)8-10(11(22)13(14,15)16)12-17-18-19-21(12)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+
InChIKeyFGVUKFBPSJLUDT-CSKARUKUSA-N
MW311.27 g/mol
LogP1.70
Rot. Bonds4

About (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one

(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one (PubChem CID 2780790) has the molecular formula C13H12F3N5O and a molecular weight of 311.27 g/mol. Its IUPAC name is (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one
PubChem CID2780790
Molecular FormulaC13H12F3N5O
Molecular Weight311.27 g/mol
Exact Mass311.10
IUPAC Name(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one
SMILESCN(C)/C=C(\C(=O)C(F)(F)F)c1nnnn1-c1ccccc1
InChIInChI=1S/C13H12F3N5O/c1-20(2)8-10(11(22)13(14,15)16)12-17-18-19-21(12)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+
InChIKeyFGVUKFBPSJLUDT-CSKARUKUSA-N
XLogP1.70
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 51.70
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
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-chlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 22301982
(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one
CID 2780803
(E)-1-(2,4-difluorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 20835075
(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one
CID 6391508
(E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 132542566
(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
(Z)-3-(1-phenyltetrazol-5-yl)-4-piperidin-1-ylbut-3-en-2-one
CID 15076117

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one?
The IUPAC name of (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one (CID 2780790) is (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one.
What is the SMILES notation for (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one?
The canonical SMILES for (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one is CN(C)/C=C(\C(=O)C(F)(F)F)c1nnnn1-c1ccccc1.
What is the InChIKey of (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one?
The InChIKey is FGVUKFBPSJLUDT-CSKARUKUSA-N. The full InChI is InChI=1S/C13H12F3N5O/c1-20(2)8-10(11(22)13(14,15)16)12-17-18-19-21(12)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+.
What are the key properties of (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one?
(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one has a molecular weight of 311.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one is sourced from PubChem (CID 2780790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).