N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline

C13H9BrCl2FN — CID 114076415

IUPACN-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline
SMILESFc1ccc(NCc2cc(Br)ccc2Cl)c(Cl)c1
InChIInChI=1S/C13H9BrCl2FN/c14-9-1-3-11(15)8(5-9)7-18-13-4-2-10(17)6-12(13)16/h1-6,18H,7H2
InChIKeyKKIGFLBVYQMNMB-UHFFFAOYSA-N
MW349.03 g/mol
LogP5.51
Rot. Bonds3

About N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline

N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline (PubChem CID 114076415) has the molecular formula C13H9BrCl2FN and a molecular weight of 349.03 g/mol. Its IUPAC name is N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline
PubChem CID114076415
Molecular FormulaC13H9BrCl2FN
Molecular Weight349.03 g/mol
Exact Mass346.93
IUPAC NameN-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline
SMILESFc1ccc(NCc2cc(Br)ccc2Cl)c(Cl)c1
InChIInChI=1S/C13H9BrCl2FN/c14-9-1-3-11(15)8(5-9)7-18-13-4-2-10(17)6-12(13)16/h1-6,18H,7H2
InChIKeyKKIGFLBVYQMNMB-UHFFFAOYSA-N
XLogP5.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.03
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 113470951
N-[(5-bromo-2-chlorophenyl)methyl]-5-fluoro-2-methylaniline
CID 114076385
N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline
CID 114076433
2,4-dibromo-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 63492584
2-chloro-N-[(2-chlorophenyl)methyl]-4-fluoroaniline
CID 28878906
5-bromo-N-[(2,5-dichlorophenyl)methyl]-2-fluoroaniline
CID 65316210
N-[(4-bromo-2-fluorophenyl)methyl]-2,4-dichloroaniline
CID 43242981
4-bromo-N-[(5-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 105370653
4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline
CID 79710392
2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 81270505
2,4-dichloro-6-[(2-chloro-4-fluoroanilino)methyl]phenol
CID 29079835
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 29079789

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline?
The IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline (CID 114076415) is N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline.
What is the SMILES notation for N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline?
The canonical SMILES for N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline is Fc1ccc(NCc2cc(Br)ccc2Cl)c(Cl)c1.
What is the InChIKey of N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline?
The InChIKey is KKIGFLBVYQMNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2FN/c14-9-1-3-11(15)8(5-9)7-18-13-4-2-10(17)6-12(13)16/h1-6,18H,7H2.
What are the key properties of N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline?
N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline has a molecular weight of 349.03 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline is sourced from PubChem (CID 114076415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).