1-(1-bromo-2-fluoropropan-2-yl)-2-chlorobenzene

C9H9BrClF — CID 53402375

IUPAC1-(1-bromo-2-fluoropropan-2-yl)-2-chlorobenzene
SMILESCC(F)(CBr)c1ccccc1Cl
InChIInChI=1S/C9H9BrClF/c1-9(12,6-10)7-4-2-3-5-8(7)11/h2-5H,6H2,1H3
InChIKeyUXONVZHBVAUFAV-UHFFFAOYSA-N
MW251.53 g/mol
LogP3.92
Rot. Bonds2

About 1-(1-bromo-2-fluoropropan-2-yl)-2-chlorobenzene

1-(1-bromo-2-fluoropropan-2-yl)-2-chlorobenzene (PubChem CID 53402375) has the molecular formula C9H9BrClF and a molecular weight of 251.53 g/mol. Its IUPAC name is 1-(1-bromo-2-fluoropropan-2-yl)-2-chlorobenzene.

Molecular Properties

Compound Name1-(1-bromo-2-fluoropropan-2-yl)-2-chlorobenzene
PubChem CID53402375
Molecular FormulaC9H9BrClF
Molecular Weight251.53 g/mol
Exact Mass249.96
IUPAC Name1-(1-bromo-2-fluoropropan-2-yl)-2-chlorobenzene
SMILESCC(F)(CBr)c1ccccc1Cl
InChIInChI=1S/C9H9BrClF/c1-9(12,6-10)7-4-2-3-5-8(7)11/h2-5H,6H2,1H3
InChIKeyUXONVZHBVAUFAV-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.53
LogP ≤ 53.92
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-[bromo(difluoro)methyl]-2-chlorobenzene
CID 58133508
1-chloro-2-(trifluoromethyl)benzene
CID 161495124
1-chloro-2-[(2-chlorophenyl)-difluoromethyl]benzene
CID 22023801
1-chloro-2-(trifluoromethyl)benzene
CID 6921
1-(2-bromo-1,1-dimethoxyethyl)-2-chlorobenzene
CID 57343575
3-(2-chlorophenyl)-3-fluoro-2-methylbutan-2-amine
CID 105469306
2-(2,3-dichlorophenyl)-2-fluoropropan-1-amine
CID 112565101
1-[3-bromo-2-(bromomethyl)-2-methylpropyl]-2-chlorobenzene
CID 79452940
1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene
CID 112592559
2-(2-chlorophenyl)propan-2-ol
CID 12759846
sodium;1-chloro-2-(trifluoromethyl)benzene;hydride
CID 175454034
3-(2-chlorophenyl)-3-fluoro-2-methylbutan-1-amine
CID 105469303

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2-fluoropropan-2-yl)-2-chlorobenzene?
The IUPAC name of 1-(1-bromo-2-fluoropropan-2-yl)-2-chlorobenzene (CID 53402375) is 1-(1-bromo-2-fluoropropan-2-yl)-2-chlorobenzene.
What is the SMILES notation for 1-(1-bromo-2-fluoropropan-2-yl)-2-chlorobenzene?
The canonical SMILES for 1-(1-bromo-2-fluoropropan-2-yl)-2-chlorobenzene is CC(F)(CBr)c1ccccc1Cl.
What is the InChIKey of 1-(1-bromo-2-fluoropropan-2-yl)-2-chlorobenzene?
The InChIKey is UXONVZHBVAUFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClF/c1-9(12,6-10)7-4-2-3-5-8(7)11/h2-5H,6H2,1H3.
What are the key properties of 1-(1-bromo-2-fluoropropan-2-yl)-2-chlorobenzene?
1-(1-bromo-2-fluoropropan-2-yl)-2-chlorobenzene has a molecular weight of 251.53 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2-fluoropropan-2-yl)-2-chlorobenzene is sourced from PubChem (CID 53402375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).