4-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol;heptane

C25H43FO — CID 143203207

IUPAC4-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol;heptane
SMILESCCCC(CCC)C1(O)c2cccc(F)c2CC1(C)C.CCCCCCC
InChIInChI=1S/C18H27FO.C7H16/c1-5-8-13(9-6-2)18(20)15-10-7-11-16(19)14(15)12-17(18,3)4;1-3-5-7-6-4-2/h7,10-11,13,20H,5-6,8-9,12H2,1-4H3;3-7H2,1-2H3
InChIKeyLYJMBUGIMAOUDS-UHFFFAOYSA-N
MW378.62 g/mol
LogP7.79
Rot. Bonds9

About 4-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol;heptane

4-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol;heptane (PubChem CID 143203207) has the molecular formula C25H43FO and a molecular weight of 378.62 g/mol. Its IUPAC name is 4-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol;heptane.

Molecular Properties

Compound Name4-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol;heptane
PubChem CID143203207
Molecular FormulaC25H43FO
Molecular Weight378.62 g/mol
Exact Mass378.33
IUPAC Name4-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol;heptane
SMILESCCCC(CCC)C1(O)c2cccc(F)c2CC1(C)C.CCCCCCC
InChIInChI=1S/C18H27FO.C7H16/c1-5-8-13(9-6-2)18(20)15-10-7-11-16(19)14(15)12-17(18,3)4;1-3-5-7-6-4-2/h7,10-11,13,20H,5-6,8-9,12H2,1-4H3;3-7H2,1-2H3
InChIKeyLYJMBUGIMAOUDS-UHFFFAOYSA-N
XLogP7.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol;heptane?
The IUPAC name of 4-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol;heptane (CID 143203207) is 4-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol;heptane.
What is the SMILES notation for 4-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol;heptane?
The canonical SMILES for 4-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol;heptane is CCCC(CCC)C1(O)c2cccc(F)c2CC1(C)C.CCCCCCC.
What is the InChIKey of 4-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol;heptane?
The InChIKey is LYJMBUGIMAOUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FO.C7H16/c1-5-8-13(9-6-2)18(20)15-10-7-11-16(19)14(15)12-17(18,3)4;1-3-5-7-6-4-2/h7,10-11,13,20H,5-6,8-9,12H2,1-4H3;3-7H2,1-2H3.
What are the key properties of 4-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol;heptane?
4-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol;heptane has a molecular weight of 378.62 g/mol, XLogP of 7.79, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-heptan-4-yl-2,2-dimethyl-3H-inden-1-ol;heptane is sourced from PubChem (CID 143203207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).