1-(1-bromoheptyl)-2,3-difluorobenzene

C13H17BrF2 — CID 10989939

IUPAC1-(1-bromoheptyl)-2,3-difluorobenzene
SMILESCCCCCCC(Br)c1cccc(F)c1F
InChIInChI=1S/C13H17BrF2/c1-2-3-4-5-8-11(14)10-7-6-9-12(15)13(10)16/h6-7,9,11H,2-5,8H2,1H3
InChIKeyIJXOGMPCRNOSGU-UHFFFAOYSA-N
MW291.18 g/mol
LogP5.37
Rot. Bonds6

About 1-(1-bromoheptyl)-2,3-difluorobenzene

1-(1-bromoheptyl)-2,3-difluorobenzene (PubChem CID 10989939) has the molecular formula C13H17BrF2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 1-(1-bromoheptyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(1-bromoheptyl)-2,3-difluorobenzene
PubChem CID10989939
Molecular FormulaC13H17BrF2
Molecular Weight291.18 g/mol
Exact Mass290.05
IUPAC Name1-(1-bromoheptyl)-2,3-difluorobenzene
SMILESCCCCCCC(Br)c1cccc(F)c1F
InChIInChI=1S/C13H17BrF2/c1-2-3-4-5-8-11(14)10-7-6-9-12(15)13(10)16/h6-7,9,11H,2-5,8H2,1H3
InChIKeyIJXOGMPCRNOSGU-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.18
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-difluorophenyl)-N-propylnonan-1-amine
CID 115835811
1-(2,3-difluorophenyl)hexylhydrazine
CID 105294688
1-(2-bromo-3-fluorophenyl)nonan-1-amine
CID 115835760
1-(1-bromononyl)-2-methylbenzene
CID 174984937
1-(2-bromo-3-fluorophenyl)-N-methylheptan-1-amine
CID 115833205
1-(2-bromo-3-fluorophenyl)undecylhydrazine
CID 105298339
1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene
CID 79731208
1-(2,3-difluorophenyl)pentylhydrazine
CID 105245668
1-(1-bromododecyl)-4-fluorobenzene
CID 65427740
1-[(1S)-1-(2,3-difluorophenyl)hexyl]piperazine
CID 171164132
1-(2-fluoro-3-methylphenyl)undecan-1-ol
CID 115789168
2,6-difluoro-N-octan-2-ylaniline
CID 11356906

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoheptyl)-2,3-difluorobenzene?
The IUPAC name of 1-(1-bromoheptyl)-2,3-difluorobenzene (CID 10989939) is 1-(1-bromoheptyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-(1-bromoheptyl)-2,3-difluorobenzene?
The canonical SMILES for 1-(1-bromoheptyl)-2,3-difluorobenzene is CCCCCCC(Br)c1cccc(F)c1F.
What is the InChIKey of 1-(1-bromoheptyl)-2,3-difluorobenzene?
The InChIKey is IJXOGMPCRNOSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2/c1-2-3-4-5-8-11(14)10-7-6-9-12(15)13(10)16/h6-7,9,11H,2-5,8H2,1H3.
What are the key properties of 1-(1-bromoheptyl)-2,3-difluorobenzene?
1-(1-bromoheptyl)-2,3-difluorobenzene has a molecular weight of 291.18 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoheptyl)-2,3-difluorobenzene is sourced from PubChem (CID 10989939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).