(3E)-6-fluoro-3-(3-iodopentylidene)-1,1,2-trimethyl-4,5-dihydro-2H-indene

C17H24FI — CID 89170565

IUPAC(3E)-6-fluoro-3-(3-iodopentylidene)-1,1,2-trimethyl-4,5-dihydro-2H-indene
SMILESCCC(I)C/C=C1/C2=C(C=C(F)CC2)C(C)(C)C1C
InChIInChI=1S/C17H24FI/c1-5-13(19)7-9-14-11(2)17(3,4)16-10-12(18)6-8-15(14)16/h9-11,13H,5-8H2,1-4H3/b14-9+
InChIKeyPQCNMDNEJNCRNK-NTEUORMPSA-N
MW374.28 g/mol
LogP6.14
Rot. Bonds3

About (3E)-6-fluoro-3-(3-iodopentylidene)-1,1,2-trimethyl-4,5-dihydro-2H-indene

(3E)-6-fluoro-3-(3-iodopentylidene)-1,1,2-trimethyl-4,5-dihydro-2H-indene (PubChem CID 89170565) has the molecular formula C17H24FI and a molecular weight of 374.28 g/mol. Its IUPAC name is (3E)-6-fluoro-3-(3-iodopentylidene)-1,1,2-trimethyl-4,5-dihydro-2H-indene.

Molecular Properties

Compound Name(3E)-6-fluoro-3-(3-iodopentylidene)-1,1,2-trimethyl-4,5-dihydro-2H-indene
PubChem CID89170565
Molecular FormulaC17H24FI
Molecular Weight374.28 g/mol
Exact Mass374.09
IUPAC Name(3E)-6-fluoro-3-(3-iodopentylidene)-1,1,2-trimethyl-4,5-dihydro-2H-indene
SMILESCCC(I)C/C=C1/C2=C(C=C(F)CC2)C(C)(C)C1C
InChIInChI=1S/C17H24FI/c1-5-13(19)7-9-14-11(2)17(3,4)16-10-12(18)6-8-15(14)16/h9-11,13H,5-8H2,1-4H3/b14-9+
InChIKeyPQCNMDNEJNCRNK-NTEUORMPSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.28
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-fluoro-3-(3-iodopentylidene)-1,1,2-trimethyl-4,5-dihydro-2H-indene?
The IUPAC name of (3E)-6-fluoro-3-(3-iodopentylidene)-1,1,2-trimethyl-4,5-dihydro-2H-indene (CID 89170565) is (3E)-6-fluoro-3-(3-iodopentylidene)-1,1,2-trimethyl-4,5-dihydro-2H-indene.
What is the SMILES notation for (3E)-6-fluoro-3-(3-iodopentylidene)-1,1,2-trimethyl-4,5-dihydro-2H-indene?
The canonical SMILES for (3E)-6-fluoro-3-(3-iodopentylidene)-1,1,2-trimethyl-4,5-dihydro-2H-indene is CCC(I)C/C=C1/C2=C(C=C(F)CC2)C(C)(C)C1C.
What is the InChIKey of (3E)-6-fluoro-3-(3-iodopentylidene)-1,1,2-trimethyl-4,5-dihydro-2H-indene?
The InChIKey is PQCNMDNEJNCRNK-NTEUORMPSA-N. The full InChI is InChI=1S/C17H24FI/c1-5-13(19)7-9-14-11(2)17(3,4)16-10-12(18)6-8-15(14)16/h9-11,13H,5-8H2,1-4H3/b14-9+.
What are the key properties of (3E)-6-fluoro-3-(3-iodopentylidene)-1,1,2-trimethyl-4,5-dihydro-2H-indene?
(3E)-6-fluoro-3-(3-iodopentylidene)-1,1,2-trimethyl-4,5-dihydro-2H-indene has a molecular weight of 374.28 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-fluoro-3-(3-iodopentylidene)-1,1,2-trimethyl-4,5-dihydro-2H-indene is sourced from PubChem (CID 89170565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).