4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene

C10H12BrF — CID 82081986

IUPAC4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene
SMILESCc1cc(C(C)CBr)ccc1F
InChIInChI=1S/C10H12BrF/c1-7-5-9(8(2)6-11)3-4-10(7)12/h3-5,8H,6H2,1-2H3
InChIKeyOIGVUUOFUQYXDL-UHFFFAOYSA-N
MW231.11 g/mol
LogP3.63
Rot. Bonds2

About 4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene

4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene (PubChem CID 82081986) has the molecular formula C10H12BrF and a molecular weight of 231.11 g/mol. Its IUPAC name is 4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene.

Molecular Properties

Compound Name4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene
PubChem CID82081986
Molecular FormulaC10H12BrF
Molecular Weight231.11 g/mol
Exact Mass230.01
IUPAC Name4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene
SMILESCc1cc(C(C)CBr)ccc1F
InChIInChI=1S/C10H12BrF/c1-7-5-9(8(2)6-11)3-4-10(7)12/h3-5,8H,6H2,1-2H3
InChIKeyOIGVUUOFUQYXDL-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 53.63
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)-1,2-difluorobenzene
CID 66469255
4-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene
CID 82093449
4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene
CID 82085666
3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol
CID 171859509
4-(1-bromo-4-methylpentan-3-yl)-1-fluoro-2-methylbenzene
CID 82093450
(4-butan-2-ylphenyl)-(4-fluoro-3-methylphenyl)methanol
CID 63426051
(1S)-1-(4-fluoro-3-methylphenyl)ethanamine
CID 45072346
3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine
CID 81018563
(4-fluoro-3-methylphenyl)methanediol
CID 45090626
4-(4-fluoro-3-methylphenyl)-N-propylpentan-2-amine
CID 64720996
1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-ol
CID 60929106
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747074

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene?
The IUPAC name of 4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene (CID 82081986) is 4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene.
What is the SMILES notation for 4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene?
The canonical SMILES for 4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene is Cc1cc(C(C)CBr)ccc1F.
What is the InChIKey of 4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene?
The InChIKey is OIGVUUOFUQYXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF/c1-7-5-9(8(2)6-11)3-4-10(7)12/h3-5,8H,6H2,1-2H3.
What are the key properties of 4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene?
4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene has a molecular weight of 231.11 g/mol, XLogP of 3.63, 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-fluoro-2-methylbenzene is sourced from PubChem (CID 82081986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).