5-bromo-1-tert-butyl-2-fluoro-3-methylbenzene

C11H14BrF — CID 132542669

IUPAC5-bromo-1-tert-butyl-2-fluoro-3-methylbenzene
SMILESCc1cc(Br)cc(C(C)(C)C)c1F
InChIInChI=1S/C11H14BrF/c1-7-5-8(12)6-9(10(7)13)11(2,3)4/h5-6H,1-4H3
InChIKeyXMTMMCIRXFDPSV-UHFFFAOYSA-N
MW245.13 g/mol
LogP4.19
Rot. Bonds

About 5-bromo-1-tert-butyl-2-fluoro-3-methylbenzene

5-bromo-1-tert-butyl-2-fluoro-3-methylbenzene (PubChem CID 132542669) has the molecular formula C11H14BrF and a molecular weight of 245.13 g/mol. Its IUPAC name is 5-bromo-1-tert-butyl-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name5-bromo-1-tert-butyl-2-fluoro-3-methylbenzene
PubChem CID132542669
Molecular FormulaC11H14BrF
Molecular Weight245.13 g/mol
Exact Mass244.03
IUPAC Name5-bromo-1-tert-butyl-2-fluoro-3-methylbenzene
SMILESCc1cc(Br)cc(C(C)(C)C)c1F
InChIInChI=1S/C11H14BrF/c1-7-5-8(12)6-9(10(7)13)11(2,3)4/h5-6H,1-4H3
InChIKeyXMTMMCIRXFDPSV-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.13
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-Bromo-3,5-bis(trifluoromethyl)benzene
CID 67602
1-Bromo-3-isopropylbenzene
CID 138499
1-Bromo-3-tert-butylbenzene
CID 343798
1-Bromo-4-tert-butylbenzene
CID 77595
3-Bromo-1,2,4,5-tetramethylbenzene
CID 74240
3-Bromo-4-fluorotoluene
CID 96745
2,4,6-Tri-t-butyl-1-bromobenzene
CID 138089
2-Bromo-1,3-diethylbenzene
CID 522160
Benzene, 1-bromo-3-ethyl-
CID 123170
Benzene, 1-bromo-3,5-dimethyl-
CID 136357
1-Bromo-4-(2-methylbutan-2-yl)benzene
CID 12900989
3-Bromo-2-fluorotoluene
CID 108855

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-tert-butyl-2-fluoro-3-methylbenzene?
The IUPAC name of 5-bromo-1-tert-butyl-2-fluoro-3-methylbenzene (CID 132542669) is 5-bromo-1-tert-butyl-2-fluoro-3-methylbenzene.
What is the SMILES notation for 5-bromo-1-tert-butyl-2-fluoro-3-methylbenzene?
The canonical SMILES for 5-bromo-1-tert-butyl-2-fluoro-3-methylbenzene is Cc1cc(Br)cc(C(C)(C)C)c1F.
What is the InChIKey of 5-bromo-1-tert-butyl-2-fluoro-3-methylbenzene?
The InChIKey is XMTMMCIRXFDPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF/c1-7-5-8(12)6-9(10(7)13)11(2,3)4/h5-6H,1-4H3.
What are the key properties of 5-bromo-1-tert-butyl-2-fluoro-3-methylbenzene?
5-bromo-1-tert-butyl-2-fluoro-3-methylbenzene has a molecular weight of 245.13 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-tert-butyl-2-fluoro-3-methylbenzene is sourced from PubChem (CID 132542669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).