N-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)aniline

C14H12BrClFN — CID 65023906

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)aniline
SMILESFc1ccc(CNc2cccc(CCl)c2)c(Br)c1
InChIInChI=1S/C14H12BrClFN/c15-14-7-12(17)5-4-11(14)9-18-13-3-1-2-10(6-13)8-16/h1-7,18H,8-9H2
InChIKeyDCOJYRWDFJBEEL-UHFFFAOYSA-N
MW328.61 g/mol
LogP4.94
Rot. Bonds4

About N-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)aniline

N-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)aniline (PubChem CID 65023906) has the molecular formula C14H12BrClFN and a molecular weight of 328.61 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)aniline.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)aniline
PubChem CID65023906
Molecular FormulaC14H12BrClFN
Molecular Weight328.61 g/mol
Exact Mass326.98
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)aniline
SMILESFc1ccc(CNc2cccc(CCl)c2)c(Br)c1
InChIInChI=1S/C14H12BrClFN/c15-14-7-12(17)5-4-11(14)9-18-13-3-1-2-10(6-13)8-16/h1-7,18H,8-9H2
InChIKeyDCOJYRWDFJBEEL-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.61
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline
CID 28585613
N-[(2-bromo-4-fluorophenyl)methyl]-1-[4-(chloromethyl)phenyl]methanamine
CID 107232978
4-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-3-fluoroaniline
CID 65437532
N-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline
CID 28884630
N-[(2-bromo-4-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55196577
3-(chloromethyl)-N-[(2,5-dichlorophenyl)methyl]aniline
CID 65318262
2-bromo-N-[3-(chloromethyl)phenyl]-5-fluorobenzamide
CID 113270977
3-(chloromethyl)-N-(2,2-difluoroethyl)aniline
CID 65023628
[3-[[(2-bromo-4-fluorophenyl)methylamino]methyl]phenyl]methanol
CID 103792992
4-[(2-bromo-4-fluorophenyl)methylamino]benzamide
CID 28576301
N-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylaniline
CID 28511745
N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methylaniline
CID 114251751

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)aniline?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)aniline (CID 65023906) is N-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)aniline.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)aniline?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)aniline is Fc1ccc(CNc2cccc(CCl)c2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)aniline?
The InChIKey is DCOJYRWDFJBEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFN/c15-14-7-12(17)5-4-11(14)9-18-13-3-1-2-10(6-13)8-16/h1-7,18H,8-9H2.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)aniline?
N-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)aniline has a molecular weight of 328.61 g/mol, XLogP of 4.94, 4 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]-3-(chloromethyl)aniline is sourced from PubChem (CID 65023906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).