N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline

C13H9BrClF2N — CID 29079789

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline
SMILESFc1ccc(NCc2ccc(F)c(Br)c2)c(Cl)c1
InChIInChI=1S/C13H9BrClF2N/c14-10-5-8(1-3-12(10)17)7-18-13-4-2-9(16)6-11(13)15/h1-6,18H,7H2
InChIKeySASXGGBVVLDCNL-UHFFFAOYSA-N
MW332.58 g/mol
LogP4.99
Rot. Bonds3

About N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline

N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline (PubChem CID 29079789) has the molecular formula C13H9BrClF2N and a molecular weight of 332.58 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline
PubChem CID29079789
Molecular FormulaC13H9BrClF2N
Molecular Weight332.58 g/mol
Exact Mass330.96
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline
SMILESFc1ccc(NCc2ccc(F)c(Br)c2)c(Cl)c1
InChIInChI=1S/C13H9BrClF2N/c14-10-5-8(1-3-12(10)17)7-18-13-4-2-9(16)6-11(13)15/h1-6,18H,7H2
InChIKeySASXGGBVVLDCNL-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381912
N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline
CID 83236223
N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726083
N-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline
CID 114076366
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline
CID 103478325
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline
CID 43773972
N-[(3-bromo-4-chlorophenyl)methyl]-4-fluoro-2-methylaniline
CID 83235362
N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 62809903
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
CID 81436146
2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 81270505

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline (CID 29079789) is N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline is Fc1ccc(NCc2ccc(F)c(Br)c2)c(Cl)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline?
The InChIKey is SASXGGBVVLDCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF2N/c14-10-5-8(1-3-12(10)17)7-18-13-4-2-9(16)6-11(13)15/h1-6,18H,7H2.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline?
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline has a molecular weight of 332.58 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline is sourced from PubChem (CID 29079789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).