1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene

C18H11Cl3F6 — CID 134217547

IUPAC1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
SMILESCc1ccc(/C=C/C(c2cc(Cl)c(Cl)cc2Cl)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H11Cl3F6/c1-9-2-3-10(6-13(9)18(25,26)27)4-5-12(17(22,23)24)11-7-15(20)16(21)8-14(11)19/h2-8,12H,1H3/b5-4+
InChIKeyCPCALFNSTNGXGP-SNAWJCMRSA-N
MW447.63 g/mol
LogP8.33
Rot. Bonds3

About 1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene

1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene (PubChem CID 134217547) has the molecular formula C18H11Cl3F6 and a molecular weight of 447.63 g/mol. Its IUPAC name is 1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene.

Molecular Properties

Compound Name1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
PubChem CID134217547
Molecular FormulaC18H11Cl3F6
Molecular Weight447.63 g/mol
Exact Mass445.98
IUPAC Name1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
SMILESCc1ccc(/C=C/C(c2cc(Cl)c(Cl)cc2Cl)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H11Cl3F6/c1-9-2-3-10(6-13(9)18(25,26)27)4-5-12(17(22,23)24)11-7-15(20)16(21)8-14(11)19/h2-8,12H,1H3/b5-4+
InChIKeyCPCALFNSTNGXGP-SNAWJCMRSA-N
XLogP8.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene?
The IUPAC name of 1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene (CID 134217547) is 1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene.
What is the SMILES notation for 1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene?
The canonical SMILES for 1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene is Cc1ccc(/C=C/C(c2cc(Cl)c(Cl)cc2Cl)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene?
The InChIKey is CPCALFNSTNGXGP-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H11Cl3F6/c1-9-2-3-10(6-13(9)18(25,26)27)4-5-12(17(22,23)24)11-7-15(20)16(21)8-14(11)19/h2-8,12H,1H3/b5-4+.
What are the key properties of 1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene?
1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene has a molecular weight of 447.63 g/mol, XLogP of 8.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene is sourced from PubChem (CID 134217547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).