1,3-dichloro-5-(2,3,4,4,5,5-hexafluoro-2-methylhexan-3-yl)-2-methylbenzene

C14H14Cl2F6 — CID 156749474

IUPAC1,3-dichloro-5-(2,3,4,4,5,5-hexafluoro-2-methylhexan-3-yl)-2-methylbenzene
SMILESCc1c(Cl)cc(C(F)(C(C)(C)F)C(F)(F)C(C)(F)F)cc1Cl
InChIInChI=1S/C14H14Cl2F6/c1-7-9(15)5-8(6-10(7)16)13(20,11(2,3)17)14(21,22)12(4,18)19/h5-6H,1-4H3
InChIKeyMCVAESQNYJWETG-UHFFFAOYSA-N
MW367.16 g/mol
LogP6.51
Rot. Bonds4

About 1,3-dichloro-5-(2,3,4,4,5,5-hexafluoro-2-methylhexan-3-yl)-2-methylbenzene

1,3-dichloro-5-(2,3,4,4,5,5-hexafluoro-2-methylhexan-3-yl)-2-methylbenzene (PubChem CID 156749474) has the molecular formula C14H14Cl2F6 and a molecular weight of 367.16 g/mol. Its IUPAC name is 1,3-dichloro-5-(2,3,4,4,5,5-hexafluoro-2-methylhexan-3-yl)-2-methylbenzene.

Molecular Properties

Compound Name1,3-dichloro-5-(2,3,4,4,5,5-hexafluoro-2-methylhexan-3-yl)-2-methylbenzene
PubChem CID156749474
Molecular FormulaC14H14Cl2F6
Molecular Weight367.16 g/mol
Exact Mass366.04
IUPAC Name1,3-dichloro-5-(2,3,4,4,5,5-hexafluoro-2-methylhexan-3-yl)-2-methylbenzene
SMILESCc1c(Cl)cc(C(F)(C(C)(C)F)C(F)(F)C(C)(F)F)cc1Cl
InChIInChI=1S/C14H14Cl2F6/c1-7-9(15)5-8(6-10(7)16)13(20,11(2,3)17)14(21,22)12(4,18)19/h5-6H,1-4H3
InChIKeyMCVAESQNYJWETG-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.16
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-(2,3,4,4,5,5-hexafluoro-2-methylhexan-3-yl)-2-methylbenzene?
The IUPAC name of 1,3-dichloro-5-(2,3,4,4,5,5-hexafluoro-2-methylhexan-3-yl)-2-methylbenzene (CID 156749474) is 1,3-dichloro-5-(2,3,4,4,5,5-hexafluoro-2-methylhexan-3-yl)-2-methylbenzene.
What is the SMILES notation for 1,3-dichloro-5-(2,3,4,4,5,5-hexafluoro-2-methylhexan-3-yl)-2-methylbenzene?
The canonical SMILES for 1,3-dichloro-5-(2,3,4,4,5,5-hexafluoro-2-methylhexan-3-yl)-2-methylbenzene is Cc1c(Cl)cc(C(F)(C(C)(C)F)C(F)(F)C(C)(F)F)cc1Cl.
What is the InChIKey of 1,3-dichloro-5-(2,3,4,4,5,5-hexafluoro-2-methylhexan-3-yl)-2-methylbenzene?
The InChIKey is MCVAESQNYJWETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2F6/c1-7-9(15)5-8(6-10(7)16)13(20,11(2,3)17)14(21,22)12(4,18)19/h5-6H,1-4H3.
What are the key properties of 1,3-dichloro-5-(2,3,4,4,5,5-hexafluoro-2-methylhexan-3-yl)-2-methylbenzene?
1,3-dichloro-5-(2,3,4,4,5,5-hexafluoro-2-methylhexan-3-yl)-2-methylbenzene has a molecular weight of 367.16 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-(2,3,4,4,5,5-hexafluoro-2-methylhexan-3-yl)-2-methylbenzene is sourced from PubChem (CID 156749474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).