3-[(2S,5S)-6-fluoro-2,5-dimethylhexyl]-1H-indene

C17H23F — CID 157089800

IUPAC3-[(2S,5S)-6-fluoro-2,5-dimethylhexyl]-1H-indene
SMILESC[C@H](CF)CC[C@H](C)CC1=CCc2ccccc21
InChIInChI=1S/C17H23F/c1-13(7-8-14(2)12-18)11-16-10-9-15-5-3-4-6-17(15)16/h3-6,10,13-14H,7-9,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyAENLMWLGGNYPHA-KBPBESRZSA-N
MW246.37 g/mol
LogP5.04
Rot. Bonds6

About 3-[(2S,5S)-6-fluoro-2,5-dimethylhexyl]-1H-indene

3-[(2S,5S)-6-fluoro-2,5-dimethylhexyl]-1H-indene (PubChem CID 157089800) has the molecular formula C17H23F and a molecular weight of 246.37 g/mol. Its IUPAC name is 3-[(2S,5S)-6-fluoro-2,5-dimethylhexyl]-1H-indene.

Molecular Properties

Compound Name3-[(2S,5S)-6-fluoro-2,5-dimethylhexyl]-1H-indene
PubChem CID157089800
Molecular FormulaC17H23F
Molecular Weight246.37 g/mol
Exact Mass246.18
IUPAC Name3-[(2S,5S)-6-fluoro-2,5-dimethylhexyl]-1H-indene
SMILESC[C@H](CF)CC[C@H](C)CC1=CCc2ccccc21
InChIInChI=1S/C17H23F/c1-13(7-8-14(2)12-18)11-16-10-9-15-5-3-4-6-17(15)16/h3-6,10,13-14H,7-9,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyAENLMWLGGNYPHA-KBPBESRZSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.37
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-(2-bromopropyl)-1H-indene
CID 23559641
2,2-difluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]propanamide
CID 159817588
methyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate
CID 167542544
3-(chloromethyl)-1H-indene
CID 55301076
1-(3H-inden-1-yl)-N,N-dimethylmethanamine
CID 20658444
1-(3H-inden-1-yl)-N-methylmethanamine
CID 105431281
methyl (2R)-2-amino-3-(3H-inden-1-yl)propanoate
CID 58249638
methyl (2S,5S)-6-(6-fluoro-3H-inden-1-yl)-2,5-dimethylhexanoate
CID 158601352
3-[1-(3H-inden-1-yl)but-3-en-2-yl]-1H-indene
CID 102489808
2-(3H-inden-1-yl)-N-methylethanamine
CID 58164560
acetic acid;3H-inden-1-ylmethanol
CID 71363289
dichlorozirconium;3-propyl-1H-indene
CID 175084745

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-6-fluoro-2,5-dimethylhexyl]-1H-indene?
The IUPAC name of 3-[(2S,5S)-6-fluoro-2,5-dimethylhexyl]-1H-indene (CID 157089800) is 3-[(2S,5S)-6-fluoro-2,5-dimethylhexyl]-1H-indene.
What is the SMILES notation for 3-[(2S,5S)-6-fluoro-2,5-dimethylhexyl]-1H-indene?
The canonical SMILES for 3-[(2S,5S)-6-fluoro-2,5-dimethylhexyl]-1H-indene is C[C@H](CF)CC[C@H](C)CC1=CCc2ccccc21.
What is the InChIKey of 3-[(2S,5S)-6-fluoro-2,5-dimethylhexyl]-1H-indene?
The InChIKey is AENLMWLGGNYPHA-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23F/c1-13(7-8-14(2)12-18)11-16-10-9-15-5-3-4-6-17(15)16/h3-6,10,13-14H,7-9,11-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 3-[(2S,5S)-6-fluoro-2,5-dimethylhexyl]-1H-indene?
3-[(2S,5S)-6-fluoro-2,5-dimethylhexyl]-1H-indene has a molecular weight of 246.37 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-6-fluoro-2,5-dimethylhexyl]-1H-indene is sourced from PubChem (CID 157089800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).