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

C17H11Cl3F4 — CID 130291666

IUPAC1,3-dichloro-5-[(Z)-4-(3-chloro-4-methylphenyl)-1,1,1,4-tetrafluorobut-3-en-2-yl]benzene
SMILESCc1ccc(/C(F)=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C17H11Cl3F4/c1-9-2-3-10(6-15(9)20)16(21)8-14(17(22,23)24)11-4-12(18)7-13(19)5-11/h2-8,14H,1H3/b16-8-
InChIKeyDOTOECCLKDIBDO-PXNMLYILSA-N
MW397.63 g/mol
LogP7.61
Rot. Bonds3

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

1,3-dichloro-5-[(Z)-4-(3-chloro-4-methylphenyl)-1,1,1,4-tetrafluorobut-3-en-2-yl]benzene (PubChem CID 130291666) has the molecular formula C17H11Cl3F4 and a molecular weight of 397.63 g/mol. Its IUPAC name is 1,3-dichloro-5-[(Z)-4-(3-chloro-4-methylphenyl)-1,1,1,4-tetrafluorobut-3-en-2-yl]benzene.

Molecular Properties

Compound Name1,3-dichloro-5-[(Z)-4-(3-chloro-4-methylphenyl)-1,1,1,4-tetrafluorobut-3-en-2-yl]benzene
PubChem CID130291666
Molecular FormulaC17H11Cl3F4
Molecular Weight397.63 g/mol
Exact Mass395.99
IUPAC Name1,3-dichloro-5-[(Z)-4-(3-chloro-4-methylphenyl)-1,1,1,4-tetrafluorobut-3-en-2-yl]benzene
SMILESCc1ccc(/C(F)=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C17H11Cl3F4/c1-9-2-3-10(6-15(9)20)16(21)8-14(17(22,23)24)11-4-12(18)7-13(19)5-11/h2-8,14H,1H3/b16-8-
InChIKeyDOTOECCLKDIBDO-PXNMLYILSA-N
XLogP7.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.63
LogP ≤ 57.61
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-[(Z)-4-(3-chloro-4-methylphenyl)-1,1,1,4-tetrafluorobut-3-en-2-yl]benzene?
The IUPAC name of 1,3-dichloro-5-[(Z)-4-(3-chloro-4-methylphenyl)-1,1,1,4-tetrafluorobut-3-en-2-yl]benzene (CID 130291666) is 1,3-dichloro-5-[(Z)-4-(3-chloro-4-methylphenyl)-1,1,1,4-tetrafluorobut-3-en-2-yl]benzene.
What is the SMILES notation for 1,3-dichloro-5-[(Z)-4-(3-chloro-4-methylphenyl)-1,1,1,4-tetrafluorobut-3-en-2-yl]benzene?
The canonical SMILES for 1,3-dichloro-5-[(Z)-4-(3-chloro-4-methylphenyl)-1,1,1,4-tetrafluorobut-3-en-2-yl]benzene is Cc1ccc(/C(F)=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of 1,3-dichloro-5-[(Z)-4-(3-chloro-4-methylphenyl)-1,1,1,4-tetrafluorobut-3-en-2-yl]benzene?
The InChIKey is DOTOECCLKDIBDO-PXNMLYILSA-N. The full InChI is InChI=1S/C17H11Cl3F4/c1-9-2-3-10(6-15(9)20)16(21)8-14(17(22,23)24)11-4-12(18)7-13(19)5-11/h2-8,14H,1H3/b16-8-.
What are the key properties of 1,3-dichloro-5-[(Z)-4-(3-chloro-4-methylphenyl)-1,1,1,4-tetrafluorobut-3-en-2-yl]benzene?
1,3-dichloro-5-[(Z)-4-(3-chloro-4-methylphenyl)-1,1,1,4-tetrafluorobut-3-en-2-yl]benzene has a molecular weight of 397.63 g/mol, XLogP of 7.61, 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-[(Z)-4-(3-chloro-4-methylphenyl)-1,1,1,4-tetrafluorobut-3-en-2-yl]benzene is sourced from PubChem (CID 130291666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).