2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-4,6-difluoroaniline

C13H8BrClF3N — CID 114841541

IUPAC2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-4,6-difluoroaniline
SMILESFc1cc(F)c(NCc2ccc(Cl)cc2F)c(Br)c1
InChIInChI=1S/C13H8BrClF3N/c14-10-4-9(16)5-12(18)13(10)19-6-7-1-2-8(15)3-11(7)17/h1-5,19H,6H2
InChIKeyMIANAZVRZVXKSM-UHFFFAOYSA-N
MW350.57 g/mol
LogP5.13
Rot. Bonds3

About 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-4,6-difluoroaniline

2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-4,6-difluoroaniline (PubChem CID 114841541) has the molecular formula C13H8BrClF3N and a molecular weight of 350.57 g/mol. Its IUPAC name is 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-4,6-difluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-4,6-difluoroaniline
PubChem CID114841541
Molecular FormulaC13H8BrClF3N
Molecular Weight350.57 g/mol
Exact Mass348.95
IUPAC Name2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-4,6-difluoroaniline
SMILESFc1cc(F)c(NCc2ccc(Cl)cc2F)c(Br)c1
InChIInChI=1S/C13H8BrClF3N/c14-10-4-9(16)5-12(18)13(10)19-6-7-1-2-8(15)3-11(7)17/h1-5,19H,6H2
InChIKeyMIANAZVRZVXKSM-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-N-[(2,4-difluorophenyl)methyl]-4,6-difluoroaniline
CID 43168292
2-bromo-6-chloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
CID 107610595
2-bromo-N-[(2,5-difluorophenyl)methyl]-4,6-difluoroaniline
CID 43312818
2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-4,6-difluoroaniline
CID 43646669
2-bromo-N-[(2-chloro-4-methylphenyl)methyl]-4,6-difluoroaniline
CID 106862279
2-bromo-4,6-difluoro-N-[(2-fluoro-4-methoxyphenyl)methyl]aniline
CID 102876260
2,4,6-tribromo-N-[(2,4-difluorophenyl)methyl]aniline
CID 28991921
2-chloro-N-[(2,4-dichlorophenyl)methyl]-4,6-difluoroaniline
CID 83081309
N-[(2-bromo-4-fluorophenyl)methyl]-4-chloro-2-fluoroaniline
CID 63491887
2-bromo-4,6-difluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43775035
2,4,6-tribromo-N-[(5-chloro-2-fluorophenyl)methyl]aniline
CID 114841513
4-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-3-fluorobenzamide
CID 107611393

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-4,6-difluoroaniline?
The IUPAC name of 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-4,6-difluoroaniline (CID 114841541) is 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-4,6-difluoroaniline.
What is the SMILES notation for 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-4,6-difluoroaniline?
The canonical SMILES for 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-4,6-difluoroaniline is Fc1cc(F)c(NCc2ccc(Cl)cc2F)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-4,6-difluoroaniline?
The InChIKey is MIANAZVRZVXKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF3N/c14-10-4-9(16)5-12(18)13(10)19-6-7-1-2-8(15)3-11(7)17/h1-5,19H,6H2.
What are the key properties of 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-4,6-difluoroaniline?
2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-4,6-difluoroaniline has a molecular weight of 350.57 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-4,6-difluoroaniline is sourced from PubChem (CID 114841541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).