2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol

C14H13BrFNO — CID 107632779

IUPAC2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol
SMILESCc1cccc(CNc2cc(F)ccc2Br)c1O
InChIInChI=1S/C14H13BrFNO/c1-9-3-2-4-10(14(9)18)8-17-13-7-11(16)5-6-12(13)15/h2-7,17-18H,8H2,1H3
InChIKeyYEIPBAQHMPGDNO-UHFFFAOYSA-N
MW310.17 g/mol
LogP4.21
Rot. Bonds3

About 2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol

2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol (PubChem CID 107632779) has the molecular formula C14H13BrFNO and a molecular weight of 310.17 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol
PubChem CID107632779
Molecular FormulaC14H13BrFNO
Molecular Weight310.17 g/mol
Exact Mass309.02
IUPAC Name2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol
SMILESCc1cccc(CNc2cc(F)ccc2Br)c1O
InChIInChI=1S/C14H13BrFNO/c1-9-3-2-4-10(14(9)18)8-17-13-7-11(16)5-6-12(13)15/h2-7,17-18H,8H2,1H3
InChIKeyYEIPBAQHMPGDNO-UHFFFAOYSA-N
XLogP4.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 54.21
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

2-methyl-6-[(2,3,5-trifluoroanilino)methyl]phenol
CID 112606802
2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol
CID 115951747
2-fluoro-6-[(5-fluoro-2-methylanilino)methyl]phenol
CID 112606277
2-bromo-N-[(2-chlorophenyl)methyl]-5-fluoroaniline
CID 107633361
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-methylaniline
CID 28532250
2-[(3-fluoro-2-iodoanilino)methyl]-6-methylphenol
CID 114258304
methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate
CID 107632975
N-[(2-bromo-4-fluorophenyl)methyl]-2-methylaniline
CID 28585998
3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide
CID 115951514
2,5-dibromo-N-[(2,3-dimethylphenyl)methyl]aniline
CID 63446574
4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol
CID 103952997
N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methylaniline
CID 114251751

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol?
The IUPAC name of 2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol (CID 107632779) is 2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol.
What is the SMILES notation for 2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol?
The canonical SMILES for 2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol is Cc1cccc(CNc2cc(F)ccc2Br)c1O.
What is the InChIKey of 2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol?
The InChIKey is YEIPBAQHMPGDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO/c1-9-3-2-4-10(14(9)18)8-17-13-7-11(16)5-6-12(13)15/h2-7,17-18H,8H2,1H3.
What are the key properties of 2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol?
2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol has a molecular weight of 310.17 g/mol, XLogP of 4.21, 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]-6-methylphenol is sourced from PubChem (CID 107632779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).