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

C13H10BrF2NO — CID 107686001

IUPAC4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol
SMILESOc1ccc(CNc2ccc(F)c(Br)c2)cc1F
InChIInChI=1S/C13H10BrF2NO/c14-10-6-9(2-3-11(10)15)17-7-8-1-4-13(18)12(16)5-8/h1-6,17-18H,7H2
InChIKeyJJOJVHQIJWEDJY-UHFFFAOYSA-N
MW314.13 g/mol
LogP4.05
Rot. Bonds3

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

4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol (PubChem CID 107686001) has the molecular formula C13H10BrF2NO and a molecular weight of 314.13 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol
PubChem CID107686001
Molecular FormulaC13H10BrF2NO
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol
SMILESOc1ccc(CNc2ccc(F)c(Br)c2)cc1F
InChIInChI=1S/C13H10BrF2NO/c14-10-6-9(2-3-11(10)15)17-7-8-1-4-13(18)12(16)5-8/h1-6,17-18H,7H2
InChIKeyJJOJVHQIJWEDJY-UHFFFAOYSA-N
XLogP4.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
CID 115650344
4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol
CID 113451871
4-[(4-bromo-3-methylphenyl)methylamino]-2-fluorophenol
CID 66473251
4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol
CID 107686072
3-bromo-4-fluoro-N-(naphthalen-2-ylmethyl)aniline
CID 104775821
2-fluoro-4-[(3-fluoro-5-methylanilino)methyl]phenol
CID 107685847
4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol
CID 64794278
4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-2-fluorophenol
CID 107685267
4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorophenol
CID 107685346
N-[(3-bromo-4-fluorophenyl)methyl]naphthalen-2-amine
CID 43533079
3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-fluoroaniline
CID 104776123
3-bromo-4-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]aniline
CID 115909494

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol?
The IUPAC name of 4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol (CID 107686001) is 4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol.
What is the SMILES notation for 4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol?
The canonical SMILES for 4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol is Oc1ccc(CNc2ccc(F)c(Br)c2)cc1F.
What is the InChIKey of 4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol?
The InChIKey is JJOJVHQIJWEDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NO/c14-10-6-9(2-3-11(10)15)17-7-8-1-4-13(18)12(16)5-8/h1-6,17-18H,7H2.
What are the key properties of 4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol?
4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol has a molecular weight of 314.13 g/mol, XLogP of 4.05, 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-fluorophenol is sourced from PubChem (CID 107686001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).