1,3-dichloro-5-[(E)-4-(3-chloro-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]benzene

C17H12Cl3F3 — CID 150210365

IUPAC1,3-dichloro-5-[(E)-4-(3-chloro-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]benzene
SMILESCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12Cl3F3/c1-10-2-3-11(6-16(10)20)4-5-15(17(21,22)23)12-7-13(18)9-14(19)8-12/h2-9,15H,1H3/b5-4+
InChIKeyFRIWCEBGAZOIDT-SNAWJCMRSA-N
MW379.64 g/mol
LogP7.31
Rot. Bonds3

About 1,3-dichloro-5-[(E)-4-(3-chloro-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]benzene

1,3-dichloro-5-[(E)-4-(3-chloro-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]benzene (PubChem CID 150210365) has the molecular formula C17H12Cl3F3 and a molecular weight of 379.64 g/mol. Its IUPAC name is 1,3-dichloro-5-[(E)-4-(3-chloro-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]benzene.

Molecular Properties

Compound Name1,3-dichloro-5-[(E)-4-(3-chloro-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]benzene
PubChem CID150210365
Molecular FormulaC17H12Cl3F3
Molecular Weight379.64 g/mol
Exact Mass378.00
IUPAC Name1,3-dichloro-5-[(E)-4-(3-chloro-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]benzene
SMILESCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12Cl3F3/c1-10-2-3-11(6-16(10)20)4-5-15(17(21,22)23)12-7-13(18)9-14(19)8-12/h2-9,15H,1H3/b5-4+
InChIKeyFRIWCEBGAZOIDT-SNAWJCMRSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.64
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-[(E)-4-(3-chloro-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]benzene?
The IUPAC name of 1,3-dichloro-5-[(E)-4-(3-chloro-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]benzene (CID 150210365) is 1,3-dichloro-5-[(E)-4-(3-chloro-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]benzene.
What is the SMILES notation for 1,3-dichloro-5-[(E)-4-(3-chloro-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]benzene?
The canonical SMILES for 1,3-dichloro-5-[(E)-4-(3-chloro-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]benzene is Cc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of 1,3-dichloro-5-[(E)-4-(3-chloro-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]benzene?
The InChIKey is FRIWCEBGAZOIDT-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H12Cl3F3/c1-10-2-3-11(6-16(10)20)4-5-15(17(21,22)23)12-7-13(18)9-14(19)8-12/h2-9,15H,1H3/b5-4+.
What are the key properties of 1,3-dichloro-5-[(E)-4-(3-chloro-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]benzene?
1,3-dichloro-5-[(E)-4-(3-chloro-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]benzene has a molecular weight of 379.64 g/mol, XLogP of 7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-[(E)-4-(3-chloro-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]benzene is sourced from PubChem (CID 150210365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).