3-(bromomethyl)-4-fluorobenzaldehyde;ethane

C10H12BrFO — CID 145351644

IUPAC3-(bromomethyl)-4-fluorobenzaldehyde;ethane
SMILESCC.O=Cc1ccc(F)c(CBr)c1
InChIInChI=1S/C8H6BrFO.C2H6/c9-4-7-3-6(5-11)1-2-8(7)10;1-2/h1-3,5H,4H2;1-2H3
InChIKeySQCUMRBGHVCFBL-UHFFFAOYSA-N
MW247.11 g/mol
LogP3.56
Rot. Bonds2

About 3-(bromomethyl)-4-fluorobenzaldehyde;ethane

3-(bromomethyl)-4-fluorobenzaldehyde;ethane (PubChem CID 145351644) has the molecular formula C10H12BrFO and a molecular weight of 247.11 g/mol. Its IUPAC name is 3-(bromomethyl)-4-fluorobenzaldehyde;ethane.

Molecular Properties

Compound Name3-(bromomethyl)-4-fluorobenzaldehyde;ethane
PubChem CID145351644
Molecular FormulaC10H12BrFO
Molecular Weight247.11 g/mol
Exact Mass246.01
IUPAC Name3-(bromomethyl)-4-fluorobenzaldehyde;ethane
SMILESCC.O=Cc1ccc(F)c(CBr)c1
InChIInChI=1S/C8H6BrFO.C2H6/c9-4-7-3-6(5-11)1-2-8(7)10;1-2/h1-3,5H,4H2;1-2H3
InChIKeySQCUMRBGHVCFBL-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-3-methylbenzaldehyde
CID 134217544
3-fluoro-4-propylbenzaldehyde
CID 88903432
4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde
CID 105479101
4-fluoro-3-hydroxybenzaldehyde;tribromoborane
CID 160631935
4-fluoro-3-(methoxymethoxy)benzaldehyde
CID 23143885
1-(bromomethyl)-5-ethyl-2,4-difluorobenzene
CID 148681980
2-[3-(bromomethyl)-4-fluorophenyl]acetic acid
CID 99769915
[5-(4-bromobut-1-enyl)-2-fluorophenyl]methanol
CID 170497332
4-bromo-3-(2-oxopropyl)benzaldehyde
CID 118823007
3-[(5-chloro-2-fluorophenyl)methoxy]benzaldehyde
CID 102974979
2-(bromomethyl)-4-fluorobenzaldehyde
CID 98041715
4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene
CID 81157319

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-fluorobenzaldehyde;ethane?
The IUPAC name of 3-(bromomethyl)-4-fluorobenzaldehyde;ethane (CID 145351644) is 3-(bromomethyl)-4-fluorobenzaldehyde;ethane.
What is the SMILES notation for 3-(bromomethyl)-4-fluorobenzaldehyde;ethane?
The canonical SMILES for 3-(bromomethyl)-4-fluorobenzaldehyde;ethane is CC.O=Cc1ccc(F)c(CBr)c1.
What is the InChIKey of 3-(bromomethyl)-4-fluorobenzaldehyde;ethane?
The InChIKey is SQCUMRBGHVCFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO.C2H6/c9-4-7-3-6(5-11)1-2-8(7)10;1-2/h1-3,5H,4H2;1-2H3.
What are the key properties of 3-(bromomethyl)-4-fluorobenzaldehyde;ethane?
3-(bromomethyl)-4-fluorobenzaldehyde;ethane has a molecular weight of 247.11 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-fluorobenzaldehyde;ethane is sourced from PubChem (CID 145351644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).