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

C14H12BrClFN — CID 114251751

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methylaniline
SMILESCc1cccc(NCc2ccc(F)cc2Br)c1Cl
InChIInChI=1S/C14H12BrClFN/c1-9-3-2-4-13(14(9)16)18-8-10-5-6-11(17)7-12(10)15/h2-7,18H,8H2,1H3
InChIKeyAJUBDOCROMQDHX-UHFFFAOYSA-N
MW328.61 g/mol
LogP5.16
Rot. Bonds3

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

N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methylaniline (PubChem CID 114251751) has the molecular formula C14H12BrClFN and a molecular weight of 328.61 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methylaniline.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methylaniline
PubChem CID114251751
Molecular FormulaC14H12BrClFN
Molecular Weight328.61 g/mol
Exact Mass326.98
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methylaniline
SMILESCc1cccc(NCc2ccc(F)cc2Br)c1Cl
InChIInChI=1S/C14H12BrClFN/c1-9-3-2-4-13(14(9)16)18-8-10-5-6-11(17)7-12(10)15/h2-7,18H,8H2,1H3
InChIKeyAJUBDOCROMQDHX-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-2-methylaniline
CID 28585998
N-[(2-bromo-4-fluorophenyl)methyl]-2-methylsulfanylaniline
CID 103610599
2-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-3-methylaniline
CID 114251709
2-(2-bromo-4-fluorophenyl)-1-(2-chloro-3-methylphenyl)-N-methylethanamine
CID 115843123
N-[(2-bromo-4-fluorophenyl)methyl]-4-chloro-2-fluoroaniline
CID 63491887
N-[(4-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 62125415
2-chloro-N-[(2-chlorophenyl)methyl]-3-methylaniline
CID 114251746
2-(2-bromo-4-fluorophenyl)-1-(2-chloro-3-methylphenyl)ethanamine
CID 115843175
N-[(2-aminophenyl)methyl]-2-chloro-3-methylaniline
CID 114251754
N-[(2-bromo-4-fluorophenyl)methyl]-2-(trifluoromethyl)aniline
CID 29040115
2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-methylaniline
CID 114251741
2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol
CID 107632779

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methylaniline?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methylaniline (CID 114251751) is N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methylaniline.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methylaniline?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methylaniline is Cc1cccc(NCc2ccc(F)cc2Br)c1Cl.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methylaniline?
The InChIKey is AJUBDOCROMQDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFN/c1-9-3-2-4-13(14(9)16)18-8-10-5-6-11(17)7-12(10)15/h2-7,18H,8H2,1H3.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methylaniline?
N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methylaniline has a molecular weight of 328.61 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methylaniline is sourced from PubChem (CID 114251751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).