4-O-(2,2,2-trichloroethyl) 1-O-[1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylidenebutanedioate

C16H14Cl3F3O4 — CID 167462530

IUPAC4-O-(2,2,2-trichloroethyl) 1-O-[1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(Cl)(Cl)Cl)C(=O)OC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14Cl3F3O4/c1-9(7-13(23)25-8-15(17,18)19)14(24)26-10(2)11-3-5-12(6-4-11)16(20,21)22/h3-6,10H,1,7-8H2,2H3
InChIKeyBKFXVANRLMNOFO-UHFFFAOYSA-N
MW433.64 g/mol
LogP5.17
Rot. Bonds6

About 4-O-(2,2,2-trichloroethyl) 1-O-[1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylidenebutanedioate

4-O-(2,2,2-trichloroethyl) 1-O-[1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylidenebutanedioate (PubChem CID 167462530) has the molecular formula C16H14Cl3F3O4 and a molecular weight of 433.64 g/mol. Its IUPAC name is 4-O-(2,2,2-trichloroethyl) 1-O-[1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-(2,2,2-trichloroethyl) 1-O-[1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylidenebutanedioate
PubChem CID167462530
Molecular FormulaC16H14Cl3F3O4
Molecular Weight433.64 g/mol
Exact Mass431.99
IUPAC Name4-O-(2,2,2-trichloroethyl) 1-O-[1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(Cl)(Cl)Cl)C(=O)OC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14Cl3F3O4/c1-9(7-13(23)25-8-15(17,18)19)14(24)26-10(2)11-3-5-12(6-4-11)16(20,21)22/h3-6,10H,1,7-8H2,2H3
InChIKeyBKFXVANRLMNOFO-UHFFFAOYSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate
CID 163274363
propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate
CID 162537342
1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
CID 72701380
4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate
CID 163274266
O-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 11805842
methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate
CID 66098530
2-(methanesulfonamido)ethyl 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate
CID 166098905
1-[(1S)-1-methoxyethyl]-4-(trifluoromethyl)benzene
CID 71379545
methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate
CID 90894430
methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate
CID 2759911
butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate
CID 165388590
[(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate
CID 121463731

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2,2-trichloroethyl) 1-O-[1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-(2,2,2-trichloroethyl) 1-O-[1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylidenebutanedioate (CID 167462530) is 4-O-(2,2,2-trichloroethyl) 1-O-[1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-(2,2,2-trichloroethyl) 1-O-[1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-(2,2,2-trichloroethyl) 1-O-[1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylidenebutanedioate is C=C(CC(=O)OCC(Cl)(Cl)Cl)C(=O)OC(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-O-(2,2,2-trichloroethyl) 1-O-[1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylidenebutanedioate?
The InChIKey is BKFXVANRLMNOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3F3O4/c1-9(7-13(23)25-8-15(17,18)19)14(24)26-10(2)11-3-5-12(6-4-11)16(20,21)22/h3-6,10H,1,7-8H2,2H3.
What are the key properties of 4-O-(2,2,2-trichloroethyl) 1-O-[1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylidenebutanedioate?
4-O-(2,2,2-trichloroethyl) 1-O-[1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylidenebutanedioate has a molecular weight of 433.64 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2,2-trichloroethyl) 1-O-[1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylidenebutanedioate is sourced from PubChem (CID 167462530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).