1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-iodo-5-propylbenzene

C12H10F7I — CID 90744453

IUPAC1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-iodo-5-propylbenzene
SMILESCCCc1cc(I)cc(C(F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H10F7I/c1-2-3-7-4-8(6-9(20)5-7)10(13,11(14,15)16)12(17,18)19/h4-6H,2-3H2,1H3
InChIKeyKGISJYZKLIMXIE-UHFFFAOYSA-N
MW414.10 g/mol
LogP5.53
Rot. Bonds3

About 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-iodo-5-propylbenzene

1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-iodo-5-propylbenzene (PubChem CID 90744453) has the molecular formula C12H10F7I and a molecular weight of 414.10 g/mol. Its IUPAC name is 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-iodo-5-propylbenzene.

Molecular Properties

Compound Name1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-iodo-5-propylbenzene
PubChem CID90744453
Molecular FormulaC12H10F7I
Molecular Weight414.10 g/mol
Exact Mass413.97
IUPAC Name1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-iodo-5-propylbenzene
SMILESCCCc1cc(I)cc(C(F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H10F7I/c1-2-3-7-4-8(6-9(20)5-7)10(13,11(14,15)16)12(17,18)19/h4-6H,2-3H2,1H3
InChIKeyKGISJYZKLIMXIE-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.10
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-iodo-5-propylbenzene?
The IUPAC name of 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-iodo-5-propylbenzene (CID 90744453) is 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-iodo-5-propylbenzene.
What is the SMILES notation for 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-iodo-5-propylbenzene?
The canonical SMILES for 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-iodo-5-propylbenzene is CCCc1cc(I)cc(C(F)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-iodo-5-propylbenzene?
The InChIKey is KGISJYZKLIMXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F7I/c1-2-3-7-4-8(6-9(20)5-7)10(13,11(14,15)16)12(17,18)19/h4-6H,2-3H2,1H3.
What are the key properties of 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-iodo-5-propylbenzene?
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-iodo-5-propylbenzene has a molecular weight of 414.10 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-iodo-5-propylbenzene is sourced from PubChem (CID 90744453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).