1-(4-bromoheptan-3-yl)-2-fluorobenzene

C13H18BrF — CID 112680311

IUPAC1-(4-bromoheptan-3-yl)-2-fluorobenzene
SMILESCCCC(Br)C(CC)c1ccccc1F
InChIInChI=1S/C13H18BrF/c1-3-7-12(14)10(4-2)11-8-5-6-9-13(11)15/h5-6,8-10,12H,3-4,7H2,1-2H3
InChIKeyHAWCTIBCLIXWEQ-UHFFFAOYSA-N
MW273.19 g/mol
LogP4.88
Rot. Bonds5

About 1-(4-bromoheptan-3-yl)-2-fluorobenzene

1-(4-bromoheptan-3-yl)-2-fluorobenzene (PubChem CID 112680311) has the molecular formula C13H18BrF and a molecular weight of 273.19 g/mol. Its IUPAC name is 1-(4-bromoheptan-3-yl)-2-fluorobenzene.

Molecular Properties

Compound Name1-(4-bromoheptan-3-yl)-2-fluorobenzene
PubChem CID112680311
Molecular FormulaC13H18BrF
Molecular Weight273.19 g/mol
Exact Mass272.06
IUPAC Name1-(4-bromoheptan-3-yl)-2-fluorobenzene
SMILESCCCC(Br)C(CC)c1ccccc1F
InChIInChI=1S/C13H18BrF/c1-3-7-12(14)10(4-2)11-8-5-6-9-13(11)15/h5-6,8-10,12H,3-4,7H2,1-2H3
InChIKeyHAWCTIBCLIXWEQ-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromohexan-2-yl)-2-fluorobenzene
CID 83051782
4-(2-fluorophenyl)-N,2-dimethylhexan-3-amine
CID 112680293
1-amino-2-(2-fluorophenyl)-4-methylheptan-3-ol
CID 65185567
N-ethyl-2-(2-fluorophenyl)hexan-3-amine
CID 83051211
1-(2-fluorophenyl)propan-1-amine
CID 18439474
1-[bromo-(2-fluorophenyl)methyl]-2-fluorobenzene
CID 22565374
3-(2-fluorophenyl)-4-methylpentan-1-amine
CID 82076064
N-[2-(2-fluorophenyl)-3-methylhexyl]cyclopropanamine
CID 107886995
N-ethyl-2-(2-fluorophenyl)-3-methylpentan-1-amine
CID 79443669
1-[(1R)-1-azidopropyl]-2-fluorobenzene
CID 104853505
2-fluoro-N-[1-(2-fluorophenyl)propyl]aniline
CID 112676866
N-fluoro-1-(2-fluorophenyl)propan-1-amine
CID 175319126

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromoheptan-3-yl)-2-fluorobenzene?
The IUPAC name of 1-(4-bromoheptan-3-yl)-2-fluorobenzene (CID 112680311) is 1-(4-bromoheptan-3-yl)-2-fluorobenzene.
What is the SMILES notation for 1-(4-bromoheptan-3-yl)-2-fluorobenzene?
The canonical SMILES for 1-(4-bromoheptan-3-yl)-2-fluorobenzene is CCCC(Br)C(CC)c1ccccc1F.
What is the InChIKey of 1-(4-bromoheptan-3-yl)-2-fluorobenzene?
The InChIKey is HAWCTIBCLIXWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF/c1-3-7-12(14)10(4-2)11-8-5-6-9-13(11)15/h5-6,8-10,12H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-bromoheptan-3-yl)-2-fluorobenzene?
1-(4-bromoheptan-3-yl)-2-fluorobenzene has a molecular weight of 273.19 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromoheptan-3-yl)-2-fluorobenzene is sourced from PubChem (CID 112680311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).