1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene

C19H14Cl3F5 — CID 130289020

IUPAC1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene
SMILESCc1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(C)F
InChIInChI=1S/C19H14Cl3F5/c1-9-3-4-11(5-13(9)10(2)23)17(24)8-14(19(25,26)27)12-6-15(20)18(22)16(21)7-12/h3-8,10,14H,1-2H3/b17-8-
InChIKeyVNERUZULGMBEHL-IUXPMGMMSA-N
MW443.67 g/mol
LogP8.64
Rot. Bonds4

About 1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene

1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene (PubChem CID 130289020) has the molecular formula C19H14Cl3F5 and a molecular weight of 443.67 g/mol. Its IUPAC name is 1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene.

Molecular Properties

Compound Name1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene
PubChem CID130289020
Molecular FormulaC19H14Cl3F5
Molecular Weight443.67 g/mol
Exact Mass442.01
IUPAC Name1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene
SMILESCc1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(C)F
InChIInChI=1S/C19H14Cl3F5/c1-9-3-4-11(5-13(9)10(2)23)17(24)8-14(19(25,26)27)12-6-15(20)18(22)16(21)7-12/h3-8,10,14H,1-2H3/b17-8-
InChIKeyVNERUZULGMBEHL-IUXPMGMMSA-N
XLogP8.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.67
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene?
The IUPAC name of 1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene (CID 130289020) is 1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene.
What is the SMILES notation for 1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene?
The canonical SMILES for 1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene is Cc1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(C)F.
What is the InChIKey of 1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene?
The InChIKey is VNERUZULGMBEHL-IUXPMGMMSA-N. The full InChI is InChI=1S/C19H14Cl3F5/c1-9-3-4-11(5-13(9)10(2)23)17(24)8-14(19(25,26)27)12-6-15(20)18(22)16(21)7-12/h3-8,10,14H,1-2H3/b17-8-.
What are the key properties of 1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene?
1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene has a molecular weight of 443.67 g/mol, XLogP of 8.64, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene is sourced from PubChem (CID 130289020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).