(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one

C13H11Cl3FN5O — CID 2780803

IUPAC(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one
SMILESCN(C)/C=C(\C(=O)C(Cl)(Cl)Cl)c1nnnn1-c1ccc(F)cc1
InChIInChI=1S/C13H11Cl3FN5O/c1-21(2)7-10(11(23)13(14,15)16)12-18-19-20-22(12)9-5-3-8(17)4-6-9/h3-7H,1-2H3/b10-7+
InChIKeyNYTQLUGUBBLIPV-JXMROGBWSA-N
MW378.62 g/mol
LogP2.64
Rot. Bonds4

About (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one

(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one (PubChem CID 2780803) has the molecular formula C13H11Cl3FN5O and a molecular weight of 378.62 g/mol. Its IUPAC name is (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one
PubChem CID2780803
Molecular FormulaC13H11Cl3FN5O
Molecular Weight378.62 g/mol
Exact Mass377.00
IUPAC Name(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one
SMILESCN(C)/C=C(\C(=O)C(Cl)(Cl)Cl)c1nnnn1-c1ccc(F)cc1
InChIInChI=1S/C13H11Cl3FN5O/c1-21(2)7-10(11(23)13(14,15)16)12-18-19-20-22(12)9-5-3-8(17)4-6-9/h3-7H,1-2H3/b10-7+
InChIKeyNYTQLUGUBBLIPV-JXMROGBWSA-N
XLogP2.64
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.62
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one
CID 6391508
3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
CID 3311918
(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one
CID 2780790
(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 93017072
(E)-1-(2,4-difluorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 20835075
1-(4-fluorophenyl)tetrazole-5-carboxylic acid
CID 83883582
(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
1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one
CID 3642835
(Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one
CID 98093019
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one
CID 2802087

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one (CID 2780803) is (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one is CN(C)/C=C(\C(=O)C(Cl)(Cl)Cl)c1nnnn1-c1ccc(F)cc1.
What is the InChIKey of (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one?
The InChIKey is NYTQLUGUBBLIPV-JXMROGBWSA-N. The full InChI is InChI=1S/C13H11Cl3FN5O/c1-21(2)7-10(11(23)13(14,15)16)12-18-19-20-22(12)9-5-3-8(17)4-6-9/h3-7H,1-2H3/b10-7+.
What are the key properties of (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one?
(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one has a molecular weight of 378.62 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one is sourced from PubChem (CID 2780803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).