2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol

C13H10BrClFNO — CID 107633445

IUPAC2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol
SMILESOc1cccc(Cl)c1CNc1cc(F)ccc1Br
InChIInChI=1S/C13H10BrClFNO/c14-10-5-4-8(16)6-12(10)17-7-9-11(15)2-1-3-13(9)18/h1-6,17-18H,7H2
InChIKeyUBVNTFNDFHCTCE-UHFFFAOYSA-N
MW330.58 g/mol
LogP4.56
Rot. Bonds3

About 2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol

2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol (PubChem CID 107633445) has the molecular formula C13H10BrClFNO and a molecular weight of 330.58 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol.

Molecular Properties

Compound Name2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol
PubChem CID107633445
Molecular FormulaC13H10BrClFNO
Molecular Weight330.58 g/mol
Exact Mass328.96
IUPAC Name2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol
SMILESOc1cccc(Cl)c1CNc1cc(F)ccc1Br
InChIInChI=1S/C13H10BrClFNO/c14-10-5-4-8(16)6-12(10)17-7-9-11(15)2-1-3-13(9)18/h1-6,17-18H,7H2
InChIKeyUBVNTFNDFHCTCE-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[(2,5-dibromoanilino)methyl]phenol
CID 113276502
3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol
CID 114317924
2-[(2-bromo-4-chloroanilino)methyl]-3-chlorophenol
CID 114318253
2-bromo-N-[(2-chlorophenyl)methyl]-5-fluoroaniline
CID 107633361
2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol
CID 107788099
2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol
CID 114317923
N-[(2,6-dichlorophenyl)methyl]-4-fluoro-2-methylaniline
CID 29043434
2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol
CID 107632779
3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol
CID 115564169
3-chloro-2-[[(2,5-difluorophenyl)methylamino]methyl]phenol
CID 78960259
3-chloro-2-[[2-fluoro-5-(trifluoromethyl)anilino]methyl]phenol
CID 114318204
3-chloro-2-[(2-fluoro-5-methoxyanilino)methyl]phenol
CID 114318245

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol?
The IUPAC name of 2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol (CID 107633445) is 2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol.
What is the SMILES notation for 2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol?
The canonical SMILES for 2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol is Oc1cccc(Cl)c1CNc1cc(F)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol?
The InChIKey is UBVNTFNDFHCTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNO/c14-10-5-4-8(16)6-12(10)17-7-9-11(15)2-1-3-13(9)18/h1-6,17-18H,7H2.
What are the key properties of 2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol?
2-[(2-bromo-5-fluoroanilino)methyl]-3-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 2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol is sourced from PubChem (CID 107633445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).