3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline

C13H9Br2F2N — CID 104777545

IUPAC3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline
SMILESFc1cc(Br)cc(CNc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C13H9Br2F2N/c14-9-3-8(4-10(16)5-9)7-18-11-1-2-13(17)12(15)6-11/h1-6,18H,7H2
InChIKeyOEKJSPIZNFDTEF-UHFFFAOYSA-N
MW377.03 g/mol
LogP5.10
Rot. Bonds3

About 3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline

3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline (PubChem CID 104777545) has the molecular formula C13H9Br2F2N and a molecular weight of 377.03 g/mol. Its IUPAC name is 3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline
PubChem CID104777545
Molecular FormulaC13H9Br2F2N
Molecular Weight377.03 g/mol
Exact Mass374.91
IUPAC Name3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline
SMILESFc1cc(Br)cc(CNc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C13H9Br2F2N/c14-9-3-8(4-10(16)5-9)7-18-11-1-2-13(17)12(15)6-11/h1-6,18H,7H2
InChIKeyOEKJSPIZNFDTEF-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.03
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline
CID 107619978
N-[(3-bromo-5-fluorophenyl)methyl]-3-fluoroaniline
CID 79710160
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
CID 115650344
N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 79710387
N-[(3-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline
CID 79710749
N-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline
CID 79710238
N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79669951
1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115378231
4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol
CID 107686001
3-bromo-4-fluoro-N-(naphthalen-2-ylmethyl)aniline
CID 104775821
3-bromo-4-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]aniline
CID 115909494
3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-fluoroaniline
CID 104776123

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline?
The IUPAC name of 3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline (CID 104777545) is 3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline?
The canonical SMILES for 3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline is Fc1cc(Br)cc(CNc2ccc(F)c(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline?
The InChIKey is OEKJSPIZNFDTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2F2N/c14-9-3-8(4-10(16)5-9)7-18-11-1-2-13(17)12(15)6-11/h1-6,18H,7H2.
What are the key properties of 3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline?
3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline has a molecular weight of 377.03 g/mol, XLogP of 5.10, 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-bromo-5-fluorophenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 104777545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).