1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene

C15H21BrF2O — CID 114166530

IUPAC1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene
SMILESCCCCC(CC)COCc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H21BrF2O/c1-3-5-6-11(4-2)9-19-10-12-14(17)8-7-13(16)15(12)18/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyAWNZGIDXZMDWRI-UHFFFAOYSA-N
MW335.23 g/mol
LogP5.46
Rot. Bonds8

About 1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene

1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene (PubChem CID 114166530) has the molecular formula C15H21BrF2O and a molecular weight of 335.23 g/mol. Its IUPAC name is 1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene.

Molecular Properties

Compound Name1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene
PubChem CID114166530
Molecular FormulaC15H21BrF2O
Molecular Weight335.23 g/mol
Exact Mass334.07
IUPAC Name1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene
SMILESCCCCC(CC)COCc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H21BrF2O/c1-3-5-6-11(4-2)9-19-10-12-14(17)8-7-13(16)15(12)18/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyAWNZGIDXZMDWRI-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.23
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylhexoxymethyl)-3-fluoroaniline
CID 63331598
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
1-(3-bromo-2,6-difluorophenyl)-N-methylhexan-2-amine
CID 114166237
3-bromo-4-(2-ethylhexoxymethyl)aniline
CID 54918608
4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile
CID 43128128
(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine
CID 106262986
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
1-(3-bromo-2,6-difluorophenyl)octan-2-amine
CID 106274291
1-(3-bromo-2,6-difluorophenyl)decan-2-amine
CID 106274012
2-[(3-bromo-2,6-difluorophenyl)methoxy]-N-methylethanamine
CID 106264551
4-(2-ethylhexoxy)-2-fluoro-1-methylbenzene
CID 107171247
N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline
CID 98047352

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene?
The IUPAC name of 1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene (CID 114166530) is 1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene.
What is the SMILES notation for 1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene?
The canonical SMILES for 1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene is CCCCC(CC)COCc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene?
The InChIKey is AWNZGIDXZMDWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF2O/c1-3-5-6-11(4-2)9-19-10-12-14(17)8-7-13(16)15(12)18/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene?
1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene has a molecular weight of 335.23 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene is sourced from PubChem (CID 114166530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).