(3Z)-1,1,1-trichloro-3-(dimethylaminomethylidene)-5,5,5-trifluoropentane-2,4-dione

C8H7Cl3F3NO2 — CID 135009627

IUPAC(3Z)-1,1,1-trichloro-3-(dimethylaminomethylidene)-5,5,5-trifluoropentane-2,4-dione
SMILESCN(C)/C=C(/C(=O)C(F)(F)F)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl3F3NO2/c1-15(2)3-4(5(16)7(9,10)11)6(17)8(12,13)14/h3H,1-2H3/b4-3+
InChIKeyOERYCJPHAHVQIJ-ONEGZZNKSA-N
MW312.50 g/mol
LogP2.50
Rot. Bonds3

About (3Z)-1,1,1-trichloro-3-(dimethylaminomethylidene)-5,5,5-trifluoropentane-2,4-dione

(3Z)-1,1,1-trichloro-3-(dimethylaminomethylidene)-5,5,5-trifluoropentane-2,4-dione (PubChem CID 135009627) has the molecular formula C8H7Cl3F3NO2 and a molecular weight of 312.50 g/mol. Its IUPAC name is (3Z)-1,1,1-trichloro-3-(dimethylaminomethylidene)-5,5,5-trifluoropentane-2,4-dione.

Molecular Properties

Compound Name(3Z)-1,1,1-trichloro-3-(dimethylaminomethylidene)-5,5,5-trifluoropentane-2,4-dione
PubChem CID135009627
Molecular FormulaC8H7Cl3F3NO2
Molecular Weight312.50 g/mol
Exact Mass310.95
IUPAC Name(3Z)-1,1,1-trichloro-3-(dimethylaminomethylidene)-5,5,5-trifluoropentane-2,4-dione
SMILESCN(C)/C=C(/C(=O)C(F)(F)F)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl3F3NO2/c1-15(2)3-4(5(16)7(9,10)11)6(17)8(12,13)14/h3H,1-2H3/b4-3+
InChIKeyOERYCJPHAHVQIJ-ONEGZZNKSA-N
XLogP2.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one
CID 134996148
(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enoyl fluoride
CID 177424465
(E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 132542566
2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile
CID 59146508
4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one
CID 70074758
(2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile
CID 75487701
3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 132916497
(2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid
CID 155193809
3-(dimethylaminomethylidene)-1,1-difluoropentane-2,4-dione
CID 126740750
ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
[methyl-(2,2,2-trifluoroacetyl)amino]azanide
CID 163589584
(E)-1-N,1-N,1-N',1-N',3-N,3-N-hexamethyl-2-(trifluoromethyl)prop-2-ene-1,1,3-triamine
CID 141113523

Frequently Asked Questions

What is the IUPAC name of (3Z)-1,1,1-trichloro-3-(dimethylaminomethylidene)-5,5,5-trifluoropentane-2,4-dione?
The IUPAC name of (3Z)-1,1,1-trichloro-3-(dimethylaminomethylidene)-5,5,5-trifluoropentane-2,4-dione (CID 135009627) is (3Z)-1,1,1-trichloro-3-(dimethylaminomethylidene)-5,5,5-trifluoropentane-2,4-dione.
What is the SMILES notation for (3Z)-1,1,1-trichloro-3-(dimethylaminomethylidene)-5,5,5-trifluoropentane-2,4-dione?
The canonical SMILES for (3Z)-1,1,1-trichloro-3-(dimethylaminomethylidene)-5,5,5-trifluoropentane-2,4-dione is CN(C)/C=C(/C(=O)C(F)(F)F)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of (3Z)-1,1,1-trichloro-3-(dimethylaminomethylidene)-5,5,5-trifluoropentane-2,4-dione?
The InChIKey is OERYCJPHAHVQIJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H7Cl3F3NO2/c1-15(2)3-4(5(16)7(9,10)11)6(17)8(12,13)14/h3H,1-2H3/b4-3+.
What are the key properties of (3Z)-1,1,1-trichloro-3-(dimethylaminomethylidene)-5,5,5-trifluoropentane-2,4-dione?
(3Z)-1,1,1-trichloro-3-(dimethylaminomethylidene)-5,5,5-trifluoropentane-2,4-dione has a molecular weight of 312.50 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1,1,1-trichloro-3-(dimethylaminomethylidene)-5,5,5-trifluoropentane-2,4-dione is sourced from PubChem (CID 135009627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).