1-[2-(3,5-dimethylphenyl)-3,5-difluoro-1-(1,2,3,3-tetrafluoropropyl)pentyl]-3,5-dimethylbenzene

C24H28F6 — CID 174934779

IUPAC1-[2-(3,5-dimethylphenyl)-3,5-difluoro-1-(1,2,3,3-tetrafluoropropyl)pentyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(C(C(F)CCF)C(c2cc(C)cc(C)c2)C(F)C(F)C(F)F)c1
InChIInChI=1S/C24H28F6/c1-13-7-14(2)10-17(9-13)20(19(26)5-6-25)21(22(27)23(28)24(29)30)18-11-15(3)8-16(4)12-18/h7-12,19-24H,5-6H2,1-4H3
InChIKeyIQGHTZTZUMMSED-UHFFFAOYSA-N
MW430.48 g/mol
LogP7.43
Rot. Bonds9

About 1-[2-(3,5-dimethylphenyl)-3,5-difluoro-1-(1,2,3,3-tetrafluoropropyl)pentyl]-3,5-dimethylbenzene

1-[2-(3,5-dimethylphenyl)-3,5-difluoro-1-(1,2,3,3-tetrafluoropropyl)pentyl]-3,5-dimethylbenzene (PubChem CID 174934779) has the molecular formula C24H28F6 and a molecular weight of 430.48 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)-3,5-difluoro-1-(1,2,3,3-tetrafluoropropyl)pentyl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)-3,5-difluoro-1-(1,2,3,3-tetrafluoropropyl)pentyl]-3,5-dimethylbenzene
PubChem CID174934779
Molecular FormulaC24H28F6
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Name1-[2-(3,5-dimethylphenyl)-3,5-difluoro-1-(1,2,3,3-tetrafluoropropyl)pentyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(C(C(F)CCF)C(c2cc(C)cc(C)c2)C(F)C(F)C(F)F)c1
InChIInChI=1S/C24H28F6/c1-13-7-14(2)10-17(9-13)20(19(26)5-6-25)21(22(27)23(28)24(29)30)18-11-15(3)8-16(4)12-18/h7-12,19-24H,5-6H2,1-4H3
InChIKeyIQGHTZTZUMMSED-UHFFFAOYSA-N
XLogP7.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)-3,5-difluoro-1-(1,2,3,3-tetrafluoropropyl)pentyl]-3,5-dimethylbenzene?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)-3,5-difluoro-1-(1,2,3,3-tetrafluoropropyl)pentyl]-3,5-dimethylbenzene (CID 174934779) is 1-[2-(3,5-dimethylphenyl)-3,5-difluoro-1-(1,2,3,3-tetrafluoropropyl)pentyl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)-3,5-difluoro-1-(1,2,3,3-tetrafluoropropyl)pentyl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)-3,5-difluoro-1-(1,2,3,3-tetrafluoropropyl)pentyl]-3,5-dimethylbenzene is Cc1cc(C)cc(C(C(F)CCF)C(c2cc(C)cc(C)c2)C(F)C(F)C(F)F)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)-3,5-difluoro-1-(1,2,3,3-tetrafluoropropyl)pentyl]-3,5-dimethylbenzene?
The InChIKey is IQGHTZTZUMMSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F6/c1-13-7-14(2)10-17(9-13)20(19(26)5-6-25)21(22(27)23(28)24(29)30)18-11-15(3)8-16(4)12-18/h7-12,19-24H,5-6H2,1-4H3.
What are the key properties of 1-[2-(3,5-dimethylphenyl)-3,5-difluoro-1-(1,2,3,3-tetrafluoropropyl)pentyl]-3,5-dimethylbenzene?
1-[2-(3,5-dimethylphenyl)-3,5-difluoro-1-(1,2,3,3-tetrafluoropropyl)pentyl]-3,5-dimethylbenzene has a molecular weight of 430.48 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)-3,5-difluoro-1-(1,2,3,3-tetrafluoropropyl)pentyl]-3,5-dimethylbenzene is sourced from PubChem (CID 174934779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).