5-bromo-1,3-difluoro-2-octylbenzene

C14H19BrF2 — CID 167507433

IUPAC5-bromo-1,3-difluoro-2-octylbenzene
SMILESCCCCCCCCc1c(F)cc(Br)cc1F
InChIInChI=1S/C14H19BrF2/c1-2-3-4-5-6-7-8-12-13(16)9-11(15)10-14(12)17/h9-10H,2-8H2,1H3
InChIKeyULIVJZMAKLWHOT-UHFFFAOYSA-N
MW305.21 g/mol
LogP5.63
Rot. Bonds7

About 5-bromo-1,3-difluoro-2-octylbenzene

5-bromo-1,3-difluoro-2-octylbenzene (PubChem CID 167507433) has the molecular formula C14H19BrF2 and a molecular weight of 305.21 g/mol. Its IUPAC name is 5-bromo-1,3-difluoro-2-octylbenzene.

Molecular Properties

Compound Name5-bromo-1,3-difluoro-2-octylbenzene
PubChem CID167507433
Molecular FormulaC14H19BrF2
Molecular Weight305.21 g/mol
Exact Mass304.06
IUPAC Name5-bromo-1,3-difluoro-2-octylbenzene
SMILESCCCCCCCCc1c(F)cc(Br)cc1F
InChIInChI=1S/C14H19BrF2/c1-2-3-4-5-6-7-8-12-13(16)9-11(15)10-14(12)17/h9-10H,2-8H2,1H3
InChIKeyULIVJZMAKLWHOT-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.21
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 59545279
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3-(4-bromo-2,6-difluorophenyl)-N,N-dimethylpropan-1-amine
CID 170865550
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
5-bromo-1-decoxy-2,3-difluorobenzene
CID 107098815
5-bromo-1,3-difluoro-2-[(3R)-3-methylpentyl]benzene
CID 58807411
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
2-bromo-1-fluoro-4-undecylbenzene
CID 10958447
1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol
CID 150487734
2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene
CID 150129703
5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3,4-thiadiazin-2-amine
CID 135222375
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-difluoro-2-octylbenzene?
The IUPAC name of 5-bromo-1,3-difluoro-2-octylbenzene (CID 167507433) is 5-bromo-1,3-difluoro-2-octylbenzene.
What is the SMILES notation for 5-bromo-1,3-difluoro-2-octylbenzene?
The canonical SMILES for 5-bromo-1,3-difluoro-2-octylbenzene is CCCCCCCCc1c(F)cc(Br)cc1F.
What is the InChIKey of 5-bromo-1,3-difluoro-2-octylbenzene?
The InChIKey is ULIVJZMAKLWHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF2/c1-2-3-4-5-6-7-8-12-13(16)9-11(15)10-14(12)17/h9-10H,2-8H2,1H3.
What are the key properties of 5-bromo-1,3-difluoro-2-octylbenzene?
5-bromo-1,3-difluoro-2-octylbenzene has a molecular weight of 305.21 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-difluoro-2-octylbenzene is sourced from PubChem (CID 167507433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).