1,3-dichloro-2-[2-(3,4-difluorophenyl)propan-2-yl]-5-propan-2-ylbenzene

C18H18Cl2F2 — CID 126702990

IUPAC1,3-dichloro-2-[2-(3,4-difluorophenyl)propan-2-yl]-5-propan-2-ylbenzene
SMILESCC(C)c1cc(Cl)c(C(C)(C)c2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C18H18Cl2F2/c1-10(2)11-7-13(19)17(14(20)8-11)18(3,4)12-5-6-15(21)16(22)9-12/h5-10H,1-4H3
InChIKeyMYHSSRRMWHQNEL-UHFFFAOYSA-N
MW343.24 g/mol
LogP6.72
Rot. Bonds3

About 1,3-dichloro-2-[2-(3,4-difluorophenyl)propan-2-yl]-5-propan-2-ylbenzene

1,3-dichloro-2-[2-(3,4-difluorophenyl)propan-2-yl]-5-propan-2-ylbenzene (PubChem CID 126702990) has the molecular formula C18H18Cl2F2 and a molecular weight of 343.24 g/mol. Its IUPAC name is 1,3-dichloro-2-[2-(3,4-difluorophenyl)propan-2-yl]-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1,3-dichloro-2-[2-(3,4-difluorophenyl)propan-2-yl]-5-propan-2-ylbenzene
PubChem CID126702990
Molecular FormulaC18H18Cl2F2
Molecular Weight343.24 g/mol
Exact Mass342.08
IUPAC Name1,3-dichloro-2-[2-(3,4-difluorophenyl)propan-2-yl]-5-propan-2-ylbenzene
SMILESCC(C)c1cc(Cl)c(C(C)(C)c2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C18H18Cl2F2/c1-10(2)11-7-13(19)17(14(20)8-11)18(3,4)12-5-6-15(21)16(22)9-12/h5-10H,1-4H3
InChIKeyMYHSSRRMWHQNEL-UHFFFAOYSA-N
XLogP6.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.24
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[2-(3,4-difluorophenyl)propan-2-yl]-5-propan-2-ylbenzene?
The IUPAC name of 1,3-dichloro-2-[2-(3,4-difluorophenyl)propan-2-yl]-5-propan-2-ylbenzene (CID 126702990) is 1,3-dichloro-2-[2-(3,4-difluorophenyl)propan-2-yl]-5-propan-2-ylbenzene.
What is the SMILES notation for 1,3-dichloro-2-[2-(3,4-difluorophenyl)propan-2-yl]-5-propan-2-ylbenzene?
The canonical SMILES for 1,3-dichloro-2-[2-(3,4-difluorophenyl)propan-2-yl]-5-propan-2-ylbenzene is CC(C)c1cc(Cl)c(C(C)(C)c2ccc(F)c(F)c2)c(Cl)c1.
What is the InChIKey of 1,3-dichloro-2-[2-(3,4-difluorophenyl)propan-2-yl]-5-propan-2-ylbenzene?
The InChIKey is MYHSSRRMWHQNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F2/c1-10(2)11-7-13(19)17(14(20)8-11)18(3,4)12-5-6-15(21)16(22)9-12/h5-10H,1-4H3.
What are the key properties of 1,3-dichloro-2-[2-(3,4-difluorophenyl)propan-2-yl]-5-propan-2-ylbenzene?
1,3-dichloro-2-[2-(3,4-difluorophenyl)propan-2-yl]-5-propan-2-ylbenzene has a molecular weight of 343.24 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[2-(3,4-difluorophenyl)propan-2-yl]-5-propan-2-ylbenzene is sourced from PubChem (CID 126702990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).