4,7-dibromo-6-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol

C18H25Br2FO — CID 143203335

IUPAC4,7-dibromo-6-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol
SMILESCCCC(CCC)C1(O)c2c(Br)c(F)cc(Br)c2CC1(C)C
InChIInChI=1S/C18H25Br2FO/c1-5-7-11(8-6-2)18(22)15-12(10-17(18,3)4)13(19)9-14(21)16(15)20/h9,11,22H,5-8,10H2,1-4H3
InChIKeyFSNFONSIPDKTTC-UHFFFAOYSA-N
MW436.20 g/mol
LogP6.34
Rot. Bonds5

About 4,7-dibromo-6-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol

4,7-dibromo-6-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol (PubChem CID 143203335) has the molecular formula C18H25Br2FO and a molecular weight of 436.20 g/mol. Its IUPAC name is 4,7-dibromo-6-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol.

Molecular Properties

Compound Name4,7-dibromo-6-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol
PubChem CID143203335
Molecular FormulaC18H25Br2FO
Molecular Weight436.20 g/mol
Exact Mass434.03
IUPAC Name4,7-dibromo-6-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol
SMILESCCCC(CCC)C1(O)c2c(Br)c(F)cc(Br)c2CC1(C)C
InChIInChI=1S/C18H25Br2FO/c1-5-7-11(8-6-2)18(22)15-12(10-17(18,3)4)13(19)9-14(21)16(15)20/h9,11,22H,5-8,10H2,1-4H3
InChIKeyFSNFONSIPDKTTC-UHFFFAOYSA-N
XLogP6.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.20
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-6-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol?
The IUPAC name of 4,7-dibromo-6-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol (CID 143203335) is 4,7-dibromo-6-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol.
What is the SMILES notation for 4,7-dibromo-6-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol?
The canonical SMILES for 4,7-dibromo-6-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol is CCCC(CCC)C1(O)c2c(Br)c(F)cc(Br)c2CC1(C)C.
What is the InChIKey of 4,7-dibromo-6-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol?
The InChIKey is FSNFONSIPDKTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Br2FO/c1-5-7-11(8-6-2)18(22)15-12(10-17(18,3)4)13(19)9-14(21)16(15)20/h9,11,22H,5-8,10H2,1-4H3.
What are the key properties of 4,7-dibromo-6-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol?
4,7-dibromo-6-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol has a molecular weight of 436.20 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-6-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol is sourced from PubChem (CID 143203335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).