1-bromo-3-(3-chloro-4,4-dimethylpentyl)-2,4-difluorobenzene

C13H16BrClF2 — CID 106943580

IUPAC1-bromo-3-(3-chloro-4,4-dimethylpentyl)-2,4-difluorobenzene
SMILESCC(C)(C)C(Cl)CCc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H16BrClF2/c1-13(2,3)11(15)7-4-8-10(16)6-5-9(14)12(8)17/h5-6,11H,4,7H2,1-3H3
InChIKeyAGVKRJIEDRKCFU-UHFFFAOYSA-N
MW325.62 g/mol
LogP5.31
Rot. Bonds3

About 1-bromo-3-(3-chloro-4,4-dimethylpentyl)-2,4-difluorobenzene

1-bromo-3-(3-chloro-4,4-dimethylpentyl)-2,4-difluorobenzene (PubChem CID 106943580) has the molecular formula C13H16BrClF2 and a molecular weight of 325.62 g/mol. Its IUPAC name is 1-bromo-3-(3-chloro-4,4-dimethylpentyl)-2,4-difluorobenzene.

Molecular Properties

Compound Name1-bromo-3-(3-chloro-4,4-dimethylpentyl)-2,4-difluorobenzene
PubChem CID106943580
Molecular FormulaC13H16BrClF2
Molecular Weight325.62 g/mol
Exact Mass324.01
IUPAC Name1-bromo-3-(3-chloro-4,4-dimethylpentyl)-2,4-difluorobenzene
SMILESCC(C)(C)C(Cl)CCc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H16BrClF2/c1-13(2,3)11(15)7-4-8-10(16)6-5-9(14)12(8)17/h5-6,11H,4,7H2,1-3H3
InChIKeyAGVKRJIEDRKCFU-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.62
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-(3-bromo-2,6-difluorophenyl)-2,2-dimethylhexan-3-ol
CID 106273091
4-(3-bromo-2,6-difluorophenyl)butan-2-amine
CID 106943489
4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid
CID 106273954
2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylpropane-1,3-diol
CID 106273886
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloropropan-1-amine
CID 106272287
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline
CID 106272327
3-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-phenylpropan-1-amine
CID 106943528
6-(3-bromo-2,6-difluorophenyl)-N-methylhexan-3-amine
CID 114166902
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281
3-(3-bromo-2,6-difluorophenyl)-N-methylpropan-1-amine
CID 106943498
3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol
CID 106265112
3-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-2,2-dimethylpropan-1-amine
CID 106271326

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-chloro-4,4-dimethylpentyl)-2,4-difluorobenzene?
The IUPAC name of 1-bromo-3-(3-chloro-4,4-dimethylpentyl)-2,4-difluorobenzene (CID 106943580) is 1-bromo-3-(3-chloro-4,4-dimethylpentyl)-2,4-difluorobenzene.
What is the SMILES notation for 1-bromo-3-(3-chloro-4,4-dimethylpentyl)-2,4-difluorobenzene?
The canonical SMILES for 1-bromo-3-(3-chloro-4,4-dimethylpentyl)-2,4-difluorobenzene is CC(C)(C)C(Cl)CCc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-bromo-3-(3-chloro-4,4-dimethylpentyl)-2,4-difluorobenzene?
The InChIKey is AGVKRJIEDRKCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClF2/c1-13(2,3)11(15)7-4-8-10(16)6-5-9(14)12(8)17/h5-6,11H,4,7H2,1-3H3.
What are the key properties of 1-bromo-3-(3-chloro-4,4-dimethylpentyl)-2,4-difluorobenzene?
1-bromo-3-(3-chloro-4,4-dimethylpentyl)-2,4-difluorobenzene has a molecular weight of 325.62 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-chloro-4,4-dimethylpentyl)-2,4-difluorobenzene is sourced from PubChem (CID 106943580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).