4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol

C13H9BrClF2NO — CID 79891306

IUPAC4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol
SMILESOc1c(F)cc(CNc2cc(Br)ccc2Cl)cc1F
InChIInChI=1S/C13H9BrClF2NO/c14-8-1-2-9(15)12(5-8)18-6-7-3-10(16)13(19)11(17)4-7/h1-5,18-19H,6H2
InChIKeyBACLFTPGRKDEDM-UHFFFAOYSA-N
MW348.57 g/mol
LogP4.70
Rot. Bonds3

About 4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol

4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol (PubChem CID 79891306) has the molecular formula C13H9BrClF2NO and a molecular weight of 348.57 g/mol. Its IUPAC name is 4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol
PubChem CID79891306
Molecular FormulaC13H9BrClF2NO
Molecular Weight348.57 g/mol
Exact Mass346.95
IUPAC Name4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol
SMILESOc1c(F)cc(CNc2cc(Br)ccc2Cl)cc1F
InChIInChI=1S/C13H9BrClF2NO/c14-8-1-2-9(15)12(5-8)18-6-7-3-10(16)13(19)11(17)4-7/h1-5,18-19H,6H2
InChIKeyBACLFTPGRKDEDM-UHFFFAOYSA-N
XLogP4.70
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.57
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(5-bromo-2-chloroanilino)methyl]-2-fluorophenol
CID 107685767
4-[(2-chloroanilino)methyl]-2,6-difluorophenol
CID 79886747
4-chloro-3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]benzamide
CID 79881862
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylaniline
CID 63445396
4-[(2-bromoanilino)methyl]-2,6-difluorophenol
CID 79886224
2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol
CID 63477386
5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 115980452
4-[(5-bromo-2-chloroanilino)methyl]benzonitrile
CID 55130313
5-bromo-2-chloro-N-[(4-cyclopropylphenyl)methyl]aniline
CID 79983845
4-[(4-bromo-2-fluoroanilino)methyl]-2,6-dimethylphenol
CID 28932268
2,5-dichloro-N-[(3,5-difluorophenyl)methyl]aniline
CID 105402904
5-bromo-N-[(2,5-dichlorophenyl)methyl]-2-fluoroaniline
CID 65316210

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol?
The IUPAC name of 4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol (CID 79891306) is 4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol.
What is the SMILES notation for 4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol?
The canonical SMILES for 4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol is Oc1c(F)cc(CNc2cc(Br)ccc2Cl)cc1F.
What is the InChIKey of 4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol?
The InChIKey is BACLFTPGRKDEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF2NO/c14-8-1-2-9(15)12(5-8)18-6-7-3-10(16)13(19)11(17)4-7/h1-5,18-19H,6H2.
What are the key properties of 4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol?
4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol has a molecular weight of 348.57 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol is sourced from PubChem (CID 79891306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).