[5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol

C12H11BrClNO2 — CID 81263655

IUPAC[5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol
SMILESOCc1ccc(CNc2ccc(Cl)cc2Br)o1
InChIInChI=1S/C12H11BrClNO2/c13-11-5-8(14)1-4-12(11)15-6-9-2-3-10(7-16)17-9/h1-5,15-16H,6-7H2
InChIKeyVKMXEYWCJIFUKG-UHFFFAOYSA-N
MW316.58 g/mol
LogP3.80
Rot. Bonds4

About [5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol

[5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol (PubChem CID 81263655) has the molecular formula C12H11BrClNO2 and a molecular weight of 316.58 g/mol. Its IUPAC name is [5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol.

Molecular Properties

Compound Name[5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol
PubChem CID81263655
Molecular FormulaC12H11BrClNO2
Molecular Weight316.58 g/mol
Exact Mass314.97
IUPAC Name[5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol
SMILESOCc1ccc(CNc2ccc(Cl)cc2Br)o1
InChIInChI=1S/C12H11BrClNO2/c13-11-5-8(14)1-4-12(11)15-6-9-2-3-10(7-16)17-9/h1-5,15-16H,6-7H2
InChIKeyVKMXEYWCJIFUKG-UHFFFAOYSA-N
XLogP3.80
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.58
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol?
The IUPAC name of [5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol (CID 81263655) is [5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol.
What is the SMILES notation for [5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol?
The canonical SMILES for [5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol is OCc1ccc(CNc2ccc(Cl)cc2Br)o1.
What is the InChIKey of [5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol?
The InChIKey is VKMXEYWCJIFUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO2/c13-11-5-8(14)1-4-12(11)15-6-9-2-3-10(7-16)17-9/h1-5,15-16H,6-7H2.
What are the key properties of [5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol?
[5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol has a molecular weight of 316.58 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol is sourced from PubChem (CID 81263655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).