5-(butoxymethyl)-1,2,3-trifluorobenzene

C11H13F3O — CID 91719120

IUPAC5-(butoxymethyl)-1,2,3-trifluorobenzene
SMILESCCCCOCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H13F3O/c1-2-3-4-15-7-8-5-9(12)11(14)10(13)6-8/h5-6H,2-4,7H2,1H3
InChIKeyRQGHHBLIJPHAFF-UHFFFAOYSA-N
MW218.22 g/mol
LogP3.42
Rot. Bonds5

About 5-(butoxymethyl)-1,2,3-trifluorobenzene

5-(butoxymethyl)-1,2,3-trifluorobenzene (PubChem CID 91719120) has the molecular formula C11H13F3O and a molecular weight of 218.22 g/mol. Its IUPAC name is 5-(butoxymethyl)-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-(butoxymethyl)-1,2,3-trifluorobenzene
PubChem CID91719120
Molecular FormulaC11H13F3O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name5-(butoxymethyl)-1,2,3-trifluorobenzene
SMILESCCCCOCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H13F3O/c1-2-3-4-15-7-8-5-9(12)11(14)10(13)6-8/h5-6H,2-4,7H2,1H3
InChIKeyRQGHHBLIJPHAFF-UHFFFAOYSA-N
XLogP3.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(pentoxymethyl)benzoic acid
CID 106698387
3-butoxy-1,2,4,5-tetrafluorobenzene
CID 22416140
1-bromo-3-fluoro-5-(heptoxymethyl)benzene
CID 79701684
1-bromo-3-fluoro-5-(octoxymethyl)benzene
CID 79702505
3-fluoro-5-(octoxymethyl)aniline
CID 112646497
1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719068
butoxymethylbenzene;ethane
CID 145341806
N-(2-butoxyethyl)-2,3,5,6-tetrafluoroaniline
CID 107644359
4-(butoxymethyl)-1,2-dimethylbenzene
CID 57131464
1-(butoxymethyl)-4-methylsulfanylbenzene
CID 54189278
1-O-hexyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719069
4-[4-[2-[4-(butoxymethyl)-2,6-difluorophenyl]ethynyl]-2-fluorophenyl]-2,3,6-trifluorobenzonitrile
CID 175567270

Frequently Asked Questions

What is the IUPAC name of 5-(butoxymethyl)-1,2,3-trifluorobenzene?
The IUPAC name of 5-(butoxymethyl)-1,2,3-trifluorobenzene (CID 91719120) is 5-(butoxymethyl)-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-(butoxymethyl)-1,2,3-trifluorobenzene?
The canonical SMILES for 5-(butoxymethyl)-1,2,3-trifluorobenzene is CCCCOCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-(butoxymethyl)-1,2,3-trifluorobenzene?
The InChIKey is RQGHHBLIJPHAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O/c1-2-3-4-15-7-8-5-9(12)11(14)10(13)6-8/h5-6H,2-4,7H2,1H3.
What are the key properties of 5-(butoxymethyl)-1,2,3-trifluorobenzene?
5-(butoxymethyl)-1,2,3-trifluorobenzene has a molecular weight of 218.22 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxymethyl)-1,2,3-trifluorobenzene is sourced from PubChem (CID 91719120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).