1,2-dimethyl-4-[1,1,1,3,3-pentachloro-2-(3,4-dimethylphenyl)-3-fluoropropan-2-yl]benzene

C19H18Cl5F — CID 166522420

IUPAC1,2-dimethyl-4-[1,1,1,3,3-pentachloro-2-(3,4-dimethylphenyl)-3-fluoropropan-2-yl]benzene
SMILESCc1ccc(C(c2ccc(C)c(C)c2)(C(F)(Cl)Cl)C(Cl)(Cl)Cl)cc1C
InChIInChI=1S/C19H18Cl5F/c1-11-5-7-15(9-13(11)3)17(18(20,21)22,19(23,24)25)16-8-6-12(2)14(4)10-16/h5-10H,1-4H3
InChIKeyVDTYXXJZXHFWKX-UHFFFAOYSA-N
MW442.62 g/mol
LogP7.68
Rot. Bonds3

About 1,2-dimethyl-4-[1,1,1,3,3-pentachloro-2-(3,4-dimethylphenyl)-3-fluoropropan-2-yl]benzene

1,2-dimethyl-4-[1,1,1,3,3-pentachloro-2-(3,4-dimethylphenyl)-3-fluoropropan-2-yl]benzene (PubChem CID 166522420) has the molecular formula C19H18Cl5F and a molecular weight of 442.62 g/mol. Its IUPAC name is 1,2-dimethyl-4-[1,1,1,3,3-pentachloro-2-(3,4-dimethylphenyl)-3-fluoropropan-2-yl]benzene.

Molecular Properties

Compound Name1,2-dimethyl-4-[1,1,1,3,3-pentachloro-2-(3,4-dimethylphenyl)-3-fluoropropan-2-yl]benzene
PubChem CID166522420
Molecular FormulaC19H18Cl5F
Molecular Weight442.62 g/mol
Exact Mass439.98
IUPAC Name1,2-dimethyl-4-[1,1,1,3,3-pentachloro-2-(3,4-dimethylphenyl)-3-fluoropropan-2-yl]benzene
SMILESCc1ccc(C(c2ccc(C)c(C)c2)(C(F)(Cl)Cl)C(Cl)(Cl)Cl)cc1C
InChIInChI=1S/C19H18Cl5F/c1-11-5-7-15(9-13(11)3)17(18(20,21)22,19(23,24)25)16-8-6-12(2)14(4)10-16/h5-10H,1-4H3
InChIKeyVDTYXXJZXHFWKX-UHFFFAOYSA-N
XLogP7.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[1,1,1,3,3-pentachloro-2-(3,4-dimethylphenyl)-3-fluoropropan-2-yl]benzene?
The IUPAC name of 1,2-dimethyl-4-[1,1,1,3,3-pentachloro-2-(3,4-dimethylphenyl)-3-fluoropropan-2-yl]benzene (CID 166522420) is 1,2-dimethyl-4-[1,1,1,3,3-pentachloro-2-(3,4-dimethylphenyl)-3-fluoropropan-2-yl]benzene.
What is the SMILES notation for 1,2-dimethyl-4-[1,1,1,3,3-pentachloro-2-(3,4-dimethylphenyl)-3-fluoropropan-2-yl]benzene?
The canonical SMILES for 1,2-dimethyl-4-[1,1,1,3,3-pentachloro-2-(3,4-dimethylphenyl)-3-fluoropropan-2-yl]benzene is Cc1ccc(C(c2ccc(C)c(C)c2)(C(F)(Cl)Cl)C(Cl)(Cl)Cl)cc1C.
What is the InChIKey of 1,2-dimethyl-4-[1,1,1,3,3-pentachloro-2-(3,4-dimethylphenyl)-3-fluoropropan-2-yl]benzene?
The InChIKey is VDTYXXJZXHFWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl5F/c1-11-5-7-15(9-13(11)3)17(18(20,21)22,19(23,24)25)16-8-6-12(2)14(4)10-16/h5-10H,1-4H3.
What are the key properties of 1,2-dimethyl-4-[1,1,1,3,3-pentachloro-2-(3,4-dimethylphenyl)-3-fluoropropan-2-yl]benzene?
1,2-dimethyl-4-[1,1,1,3,3-pentachloro-2-(3,4-dimethylphenyl)-3-fluoropropan-2-yl]benzene has a molecular weight of 442.62 g/mol, XLogP of 7.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[1,1,1,3,3-pentachloro-2-(3,4-dimethylphenyl)-3-fluoropropan-2-yl]benzene is sourced from PubChem (CID 166522420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).