4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol

C13H10BrClFNO — CID 113451871

IUPAC4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol
SMILESOc1ccc(CNc2ccc(F)c(Br)c2)cc1Cl
InChIInChI=1S/C13H10BrClFNO/c14-10-6-9(2-3-12(10)16)17-7-8-1-4-13(18)11(15)5-8/h1-6,17-18H,7H2
InChIKeyKHAWAGNQNQFVLI-UHFFFAOYSA-N
MW330.58 g/mol
LogP4.56
Rot. Bonds3

About 4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol

4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol (PubChem CID 113451871) has the molecular formula C13H10BrClFNO and a molecular weight of 330.58 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol.

Molecular Properties

Compound Name4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol
PubChem CID113451871
Molecular FormulaC13H10BrClFNO
Molecular Weight330.58 g/mol
Exact Mass328.96
IUPAC Name4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol
SMILESOc1ccc(CNc2ccc(F)c(Br)c2)cc1Cl
InChIInChI=1S/C13H10BrClFNO/c14-10-6-9(2-3-12(10)16)17-7-8-1-4-13(18)11(15)5-8/h1-6,17-18H,7H2
InChIKeyKHAWAGNQNQFVLI-UHFFFAOYSA-N
XLogP4.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.58
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol
CID 107686001
2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol
CID 107677992
2-chloro-4-[(4-chloro-3-fluorophenyl)methylamino]phenol
CID 107678415
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol
CID 107678809
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
CID 115650344
5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile
CID 55057823
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol
CID 43721424
3-bromo-4-fluoro-N-(naphthalen-2-ylmethyl)aniline
CID 104775821
N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline
CID 81432792
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
4-[(4-bromo-3-methylphenyl)methylamino]-2-fluorophenol
CID 66473251
5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol
CID 81145856

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol?
The IUPAC name of 4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol (CID 113451871) is 4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol.
What is the SMILES notation for 4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol?
The canonical SMILES for 4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol is Oc1ccc(CNc2ccc(F)c(Br)c2)cc1Cl.
What is the InChIKey of 4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol?
The InChIKey is KHAWAGNQNQFVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNO/c14-10-6-9(2-3-12(10)16)17-7-8-1-4-13(18)11(15)5-8/h1-6,17-18H,7H2.
What are the key properties of 4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol?
4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol has a molecular weight of 330.58 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol is sourced from PubChem (CID 113451871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).