5-bromo-3-tert-butyl-4-fluoro-2-methylbenzaldehyde

C12H14BrFO — CID 59156753

IUPAC5-bromo-3-tert-butyl-4-fluoro-2-methylbenzaldehyde
SMILESCc1c(C=O)cc(Br)c(F)c1C(C)(C)C
InChIInChI=1S/C12H14BrFO/c1-7-8(6-15)5-9(13)11(14)10(7)12(2,3)4/h5-6H,1-4H3
InChIKeyLCNICETUWOXAKF-UHFFFAOYSA-N
MW273.14 g/mol
LogP4.01
Rot. Bonds1

About 5-bromo-3-tert-butyl-4-fluoro-2-methylbenzaldehyde

5-bromo-3-tert-butyl-4-fluoro-2-methylbenzaldehyde (PubChem CID 59156753) has the molecular formula C12H14BrFO and a molecular weight of 273.14 g/mol. Its IUPAC name is 5-bromo-3-tert-butyl-4-fluoro-2-methylbenzaldehyde.

Molecular Properties

Compound Name5-bromo-3-tert-butyl-4-fluoro-2-methylbenzaldehyde
PubChem CID59156753
Molecular FormulaC12H14BrFO
Molecular Weight273.14 g/mol
Exact Mass272.02
IUPAC Name5-bromo-3-tert-butyl-4-fluoro-2-methylbenzaldehyde
SMILESCc1c(C=O)cc(Br)c(F)c1C(C)(C)C
InChIInChI=1S/C12H14BrFO/c1-7-8(6-15)5-9(13)11(14)10(7)12(2,3)4/h5-6H,1-4H3
InChIKeyLCNICETUWOXAKF-UHFFFAOYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde
CID 10965619
4-bromo-2-fluoro-3-methylbenzaldehyde
CID 99769903
5-bromo-3,4-difluoro-2-hydroxybenzaldehyde
CID 53485944
3-amino-5-bromo-2,4-dimethylbenzaldehyde
CID 129108724
5-bromo-4-fluoro-2,3-dimethoxybenzaldehyde
CID 84710945
5-bromo-3-ethyl-2,4-difluorobenzaldehyde
CID 138676739
3-fluoro-2,5-dimethylbenzaldehyde
CID 84763320
3,5-dibromo-4-fluoro-2-hydroxybenzaldehyde
CID 7172126
5-bromo-4-methyl-2-(trifluoromethyl)benzaldehyde
CID 90394938
3-bromo-5-[2-(3-bromo-5-formyl-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzaldehyde
CID 86053223
2,5-ditert-butyl-4-hydroxy-3-methylbenzaldehyde
CID 175436346
4-bromo-2-fluoro-3-methyl-6-(trifluoromethyl)benzaldehyde
CID 163388439

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-tert-butyl-4-fluoro-2-methylbenzaldehyde?
The IUPAC name of 5-bromo-3-tert-butyl-4-fluoro-2-methylbenzaldehyde (CID 59156753) is 5-bromo-3-tert-butyl-4-fluoro-2-methylbenzaldehyde.
What is the SMILES notation for 5-bromo-3-tert-butyl-4-fluoro-2-methylbenzaldehyde?
The canonical SMILES for 5-bromo-3-tert-butyl-4-fluoro-2-methylbenzaldehyde is Cc1c(C=O)cc(Br)c(F)c1C(C)(C)C.
What is the InChIKey of 5-bromo-3-tert-butyl-4-fluoro-2-methylbenzaldehyde?
The InChIKey is LCNICETUWOXAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO/c1-7-8(6-15)5-9(13)11(14)10(7)12(2,3)4/h5-6H,1-4H3.
What are the key properties of 5-bromo-3-tert-butyl-4-fluoro-2-methylbenzaldehyde?
5-bromo-3-tert-butyl-4-fluoro-2-methylbenzaldehyde has a molecular weight of 273.14 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-tert-butyl-4-fluoro-2-methylbenzaldehyde is sourced from PubChem (CID 59156753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).