2-(butoxymethyl)-5,6-difluoro-1H-indole

C13H15F2NO — CID 126610897

IUPAC2-(butoxymethyl)-5,6-difluoro-1H-indole
SMILESCCCCOCc1cc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C13H15F2NO/c1-2-3-4-17-8-10-5-9-6-11(14)12(15)7-13(9)16-10/h5-7,16H,2-4,8H2,1H3
InChIKeyCNMFFQNWIFTYLE-UHFFFAOYSA-N
MW239.26 g/mol
LogP3.76
Rot. Bonds5

About 2-(butoxymethyl)-5,6-difluoro-1H-indole

2-(butoxymethyl)-5,6-difluoro-1H-indole (PubChem CID 126610897) has the molecular formula C13H15F2NO and a molecular weight of 239.26 g/mol. Its IUPAC name is 2-(butoxymethyl)-5,6-difluoro-1H-indole.

Molecular Properties

Compound Name2-(butoxymethyl)-5,6-difluoro-1H-indole
PubChem CID126610897
Molecular FormulaC13H15F2NO
Molecular Weight239.26 g/mol
Exact Mass239.11
IUPAC Name2-(butoxymethyl)-5,6-difluoro-1H-indole
SMILESCCCCOCc1cc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C13H15F2NO/c1-2-3-4-17-8-10-5-9-6-11(14)12(15)7-13(9)16-10/h5-7,16H,2-4,8H2,1H3
InChIKeyCNMFFQNWIFTYLE-UHFFFAOYSA-N
XLogP3.76
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 53.76
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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Related Compounds

5-(butoxymethyl)-1,2,3-trifluorobenzene
CID 91719120
5-chloro-2-(ethoxymethyl)-1H-indole
CID 117176866
6-nitro-2-(pentoxymethyl)-1H-quinolin-4-one
CID 90670715
4-bromo-2-fluoro-1-(heptoxymethyl)benzene
CID 63457543
[5-fluoro-2-(hexoxymethyl)phenyl]methanamine
CID 63289474
1-butoxy-6,7-difluoronaphthalene
CID 70812007
5,6-difluoro-2-nonyl-1H-benzimidazole
CID 65427108
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
[2-fluoro-5-(heptoxymethyl)phenyl]methanamine
CID 107878945
[5-fluoro-6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-indol-2-yl]methanamine
CID 171519239
fluorobenzene;1-hexoxyhexane
CID 174664464
1-bromo-3-fluoro-5-(heptoxymethyl)benzene
CID 79701684

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-5,6-difluoro-1H-indole?
The IUPAC name of 2-(butoxymethyl)-5,6-difluoro-1H-indole (CID 126610897) is 2-(butoxymethyl)-5,6-difluoro-1H-indole.
What is the SMILES notation for 2-(butoxymethyl)-5,6-difluoro-1H-indole?
The canonical SMILES for 2-(butoxymethyl)-5,6-difluoro-1H-indole is CCCCOCc1cc2cc(F)c(F)cc2[nH]1.
What is the InChIKey of 2-(butoxymethyl)-5,6-difluoro-1H-indole?
The InChIKey is CNMFFQNWIFTYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO/c1-2-3-4-17-8-10-5-9-6-11(14)12(15)7-13(9)16-10/h5-7,16H,2-4,8H2,1H3.
What are the key properties of 2-(butoxymethyl)-5,6-difluoro-1H-indole?
2-(butoxymethyl)-5,6-difluoro-1H-indole has a molecular weight of 239.26 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-5,6-difluoro-1H-indole is sourced from PubChem (CID 126610897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).