3-bromo-2-fluoro-5-methylbenzaldehyde;1-(3-bromo-2-fluoro-5-methylphenyl)-2,2,2-trifluoroethanol

C17H13Br2F5O2 — CID 157154137

IUPAC3-bromo-2-fluoro-5-methylbenzaldehyde;1-(3-bromo-2-fluoro-5-methylphenyl)-2,2,2-trifluoroethanol
SMILESCc1cc(Br)c(F)c(C(O)C(F)(F)F)c1.Cc1cc(Br)c(F)c(C=O)c1
InChIInChI=1S/C9H7BrF4O.C8H6BrFO/c1-4-2-5(7(11)6(10)3-4)8(15)9(12,13)14;1-5-2-6(4-11)8(10)7(9)3-5/h2-3,8,15H,1H3;2-4H,1H3
InChIKeyALPMKSRRPCYUDM-UHFFFAOYSA-N
MW504.09 g/mol
LogP6.20
Rot. Bonds2

About 3-bromo-2-fluoro-5-methylbenzaldehyde;1-(3-bromo-2-fluoro-5-methylphenyl)-2,2,2-trifluoroethanol

3-bromo-2-fluoro-5-methylbenzaldehyde;1-(3-bromo-2-fluoro-5-methylphenyl)-2,2,2-trifluoroethanol (PubChem CID 157154137) has the molecular formula C17H13Br2F5O2 and a molecular weight of 504.09 g/mol. Its IUPAC name is 3-bromo-2-fluoro-5-methylbenzaldehyde;1-(3-bromo-2-fluoro-5-methylphenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name3-bromo-2-fluoro-5-methylbenzaldehyde;1-(3-bromo-2-fluoro-5-methylphenyl)-2,2,2-trifluoroethanol
PubChem CID157154137
Molecular FormulaC17H13Br2F5O2
Molecular Weight504.09 g/mol
Exact Mass501.92
IUPAC Name3-bromo-2-fluoro-5-methylbenzaldehyde;1-(3-bromo-2-fluoro-5-methylphenyl)-2,2,2-trifluoroethanol
SMILESCc1cc(Br)c(F)c(C(O)C(F)(F)F)c1.Cc1cc(Br)c(F)c(C=O)c1
InChIInChI=1S/C9H7BrF4O.C8H6BrFO/c1-4-2-5(7(11)6(10)3-4)8(15)9(12,13)14;1-5-2-6(4-11)8(10)7(9)3-5/h2-3,8,15H,1H3;2-4H,1H3
InChIKeyALPMKSRRPCYUDM-UHFFFAOYSA-N
XLogP6.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.09
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-5-methylbenzaldehyde;1-(3-bromo-2-fluoro-5-methylphenyl)-2,2,2-trifluoroethanol?
The IUPAC name of 3-bromo-2-fluoro-5-methylbenzaldehyde;1-(3-bromo-2-fluoro-5-methylphenyl)-2,2,2-trifluoroethanol (CID 157154137) is 3-bromo-2-fluoro-5-methylbenzaldehyde;1-(3-bromo-2-fluoro-5-methylphenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 3-bromo-2-fluoro-5-methylbenzaldehyde;1-(3-bromo-2-fluoro-5-methylphenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 3-bromo-2-fluoro-5-methylbenzaldehyde;1-(3-bromo-2-fluoro-5-methylphenyl)-2,2,2-trifluoroethanol is Cc1cc(Br)c(F)c(C(O)C(F)(F)F)c1.Cc1cc(Br)c(F)c(C=O)c1.
What is the InChIKey of 3-bromo-2-fluoro-5-methylbenzaldehyde;1-(3-bromo-2-fluoro-5-methylphenyl)-2,2,2-trifluoroethanol?
The InChIKey is ALPMKSRRPCYUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF4O.C8H6BrFO/c1-4-2-5(7(11)6(10)3-4)8(15)9(12,13)14;1-5-2-6(4-11)8(10)7(9)3-5/h2-3,8,15H,1H3;2-4H,1H3.
What are the key properties of 3-bromo-2-fluoro-5-methylbenzaldehyde;1-(3-bromo-2-fluoro-5-methylphenyl)-2,2,2-trifluoroethanol?
3-bromo-2-fluoro-5-methylbenzaldehyde;1-(3-bromo-2-fluoro-5-methylphenyl)-2,2,2-trifluoroethanol has a molecular weight of 504.09 g/mol, XLogP of 6.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-5-methylbenzaldehyde;1-(3-bromo-2-fluoro-5-methylphenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 157154137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).