N-[(4-bromophenyl)methyl]-3-chloro-4-fluoroaniline

C13H10BrClFN — CID 28838432

IUPACN-[(4-bromophenyl)methyl]-3-chloro-4-fluoroaniline
SMILESFc1ccc(NCc2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C13H10BrClFN/c14-10-3-1-9(2-4-10)8-17-11-5-6-13(16)12(15)7-11/h1-7,17H,8H2
InChIKeyKIKLZUBZKLPEQV-UHFFFAOYSA-N
MW314.59 g/mol
LogP4.85
Rot. Bonds3

About N-[(4-bromophenyl)methyl]-3-chloro-4-fluoroaniline

N-[(4-bromophenyl)methyl]-3-chloro-4-fluoroaniline (PubChem CID 28838432) has the molecular formula C13H10BrClFN and a molecular weight of 314.59 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-chloro-4-fluoroaniline.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-chloro-4-fluoroaniline
PubChem CID28838432
Molecular FormulaC13H10BrClFN
Molecular Weight314.59 g/mol
Exact Mass312.97
IUPAC NameN-[(4-bromophenyl)methyl]-3-chloro-4-fluoroaniline
SMILESFc1ccc(NCc2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C13H10BrClFN/c14-10-3-1-9(2-4-10)8-17-11-5-6-13(16)12(15)7-11/h1-7,17H,8H2
InChIKeyKIKLZUBZKLPEQV-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-3-chloro-4-fluoroaniline?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-chloro-4-fluoroaniline (CID 28838432) is N-[(4-bromophenyl)methyl]-3-chloro-4-fluoroaniline.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-chloro-4-fluoroaniline?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-chloro-4-fluoroaniline is Fc1ccc(NCc2ccc(Br)cc2)cc1Cl.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-chloro-4-fluoroaniline?
The InChIKey is KIKLZUBZKLPEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFN/c14-10-3-1-9(2-4-10)8-17-11-5-6-13(16)12(15)7-11/h1-7,17H,8H2.
What are the key properties of N-[(4-bromophenyl)methyl]-3-chloro-4-fluoroaniline?
N-[(4-bromophenyl)methyl]-3-chloro-4-fluoroaniline has a molecular weight of 314.59 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3-chloro-4-fluoroaniline is sourced from PubChem (CID 28838432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).