3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline

C13H9BrF3N — CID 115650344

IUPAC3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
SMILESFc1ccc(CNc2ccc(F)c(Br)c2)cc1F
InChIInChI=1S/C13H9BrF3N/c14-10-6-9(2-4-11(10)15)18-7-8-1-3-12(16)13(17)5-8/h1-6,18H,7H2
InChIKeyZELAXWICWPDUCX-UHFFFAOYSA-N
MW316.12 g/mol
LogP4.48
Rot. Bonds3

About 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline

3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline (PubChem CID 115650344) has the molecular formula C13H9BrF3N and a molecular weight of 316.12 g/mol. Its IUPAC name is 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
PubChem CID115650344
Molecular FormulaC13H9BrF3N
Molecular Weight316.12 g/mol
Exact Mass314.99
IUPAC Name3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
SMILESFc1ccc(CNc2ccc(F)c(Br)c2)cc1F
InChIInChI=1S/C13H9BrF3N/c14-10-6-9(2-4-11(10)15)18-7-8-1-3-12(16)13(17)5-8/h1-6,18H,7H2
InChIKeyZELAXWICWPDUCX-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol
CID 107686001
3-bromo-4-fluoro-N-(naphthalen-2-ylmethyl)aniline
CID 104775821
4-bromo-N-[(3,4-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43230401
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol
CID 113451871
3-bromo-4-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]aniline
CID 115909494
N-[(3-bromo-4-fluorophenyl)methyl]naphthalen-2-amine
CID 43533079
3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-fluoroaniline
CID 104776123
3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline
CID 104777545
3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 104775863
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-fluoroaniline
CID 43721394
N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline
CID 81432792

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline?
The IUPAC name of 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline (CID 115650344) is 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline?
The canonical SMILES for 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline is Fc1ccc(CNc2ccc(F)c(Br)c2)cc1F.
What is the InChIKey of 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline?
The InChIKey is ZELAXWICWPDUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N/c14-10-6-9(2-4-11(10)15)18-7-8-1-3-12(16)13(17)5-8/h1-6,18H,7H2.
What are the key properties of 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline?
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline has a molecular weight of 316.12 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 115650344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).