4-(1-bromopropan-2-yl)-1,2-difluorobenzene

C9H9BrF2 — CID 66469255

IUPAC4-(1-bromopropan-2-yl)-1,2-difluorobenzene
SMILESCC(CBr)c1ccc(F)c(F)c1
InChIInChI=1S/C9H9BrF2/c1-6(5-10)7-2-3-8(11)9(12)4-7/h2-4,6H,5H2,1H3
InChIKeyVJJTWVBSZNWGBA-UHFFFAOYSA-N
MW235.07 g/mol
LogP3.46
Rot. Bonds2

About 4-(1-bromopropan-2-yl)-1,2-difluorobenzene

4-(1-bromopropan-2-yl)-1,2-difluorobenzene (PubChem CID 66469255) has the molecular formula C9H9BrF2 and a molecular weight of 235.07 g/mol. Its IUPAC name is 4-(1-bromopropan-2-yl)-1,2-difluorobenzene.

Molecular Properties

Compound Name4-(1-bromopropan-2-yl)-1,2-difluorobenzene
PubChem CID66469255
Molecular FormulaC9H9BrF2
Molecular Weight235.07 g/mol
Exact Mass233.99
IUPAC Name4-(1-bromopropan-2-yl)-1,2-difluorobenzene
SMILESCC(CBr)c1ccc(F)c(F)c1
InChIInChI=1S/C9H9BrF2/c1-6(5-10)7-2-3-8(11)9(12)4-7/h2-4,6H,5H2,1H3
InChIKeyVJJTWVBSZNWGBA-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 53.46
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

4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene
CID 82081986
1,2-difluoro-4-propan-2-ylbenzene;propane
CID 143774679
6-(3,4-difluorophenyl)heptan-3-amine
CID 83936159
2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane
CID 83936230
4-(3,4-difluorophenyl)-N-ethylpentan-2-amine
CID 64719429
1-(4-butan-2-ylphenyl)-1-(3,4-difluorophenyl)-N-methylmethanamine
CID 43483063
N-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide
CID 114294366
3-[4-(3,4-difluorophenyl)phenyl]butan-1-amine
CID 82542632
1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
CID 157456603
1-[(2R)-1-bromopropan-2-yl]-4-(trifluoromethyl)benzene
CID 97006533
1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene
CID 153332149
1-(3,4-difluorophenyl)butane-1,3-diamine
CID 116933240

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromopropan-2-yl)-1,2-difluorobenzene?
The IUPAC name of 4-(1-bromopropan-2-yl)-1,2-difluorobenzene (CID 66469255) is 4-(1-bromopropan-2-yl)-1,2-difluorobenzene.
What is the SMILES notation for 4-(1-bromopropan-2-yl)-1,2-difluorobenzene?
The canonical SMILES for 4-(1-bromopropan-2-yl)-1,2-difluorobenzene is CC(CBr)c1ccc(F)c(F)c1.
What is the InChIKey of 4-(1-bromopropan-2-yl)-1,2-difluorobenzene?
The InChIKey is VJJTWVBSZNWGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2/c1-6(5-10)7-2-3-8(11)9(12)4-7/h2-4,6H,5H2,1H3.
What are the key properties of 4-(1-bromopropan-2-yl)-1,2-difluorobenzene?
4-(1-bromopropan-2-yl)-1,2-difluorobenzene has a molecular weight of 235.07 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromopropan-2-yl)-1,2-difluorobenzene is sourced from PubChem (CID 66469255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).