2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene

C12H14F4O — CID 91727031

IUPAC2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene
SMILESCCCCOCc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C12H14F4O/c1-2-3-7-17-8-9-10(12(14,15)16)5-4-6-11(9)13/h4-6H,2-3,7-8H2,1H3
InChIKeyASWIOPWEKWJFPW-UHFFFAOYSA-N
MW250.23 g/mol
LogP4.16
Rot. Bonds5

About 2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene

2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene (PubChem CID 91727031) has the molecular formula C12H14F4O and a molecular weight of 250.23 g/mol. Its IUPAC name is 2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene
PubChem CID91727031
Molecular FormulaC12H14F4O
Molecular Weight250.23 g/mol
Exact Mass250.10
IUPAC Name2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene
SMILESCCCCOCc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C12H14F4O/c1-2-3-7-17-8-9-10(12(14,15)16)5-4-6-11(9)13/h4-6H,2-3,7-8H2,1H3
InChIKeyASWIOPWEKWJFPW-UHFFFAOYSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-2-(methoxymethyl)-3-(trifluoromethyl)benzene
CID 91726979
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate
CID 91726947
5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate
CID 91726971
1-fluoro-2-(hexan-3-yloxymethyl)-3-(trifluoromethyl)benzene
CID 130204928
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate
CID 91726949
2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine
CID 53403533
2-(3-chloropropyl)-1-fluoro-3-(trifluoromethyl)benzene
CID 53434186
3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]azetidine
CID 122238602
1-(2-fluorophenyl)-2-propyl-3-(trifluoromethyl)benzene
CID 91198653
3-[[2-bromo-6-(trifluoromethyl)phenyl]methoxy]propoxy-tert-butyl-dimethylsilane
CID 177342781
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
6-[(2,6-difluorophenyl)methoxy]hexan-2-one
CID 135222385

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene?
The IUPAC name of 2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene (CID 91727031) is 2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene is CCCCOCc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene?
The InChIKey is ASWIOPWEKWJFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4O/c1-2-3-7-17-8-9-10(12(14,15)16)5-4-6-11(9)13/h4-6H,2-3,7-8H2,1H3.
What are the key properties of 2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene?
2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene has a molecular weight of 250.23 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 91727031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).