5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline

C9H10BrClFN — CID 115214767

IUPAC5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline
SMILESCN(CCCl)c1cc(Br)ccc1F
InChIInChI=1S/C9H10BrClFN/c1-13(5-4-11)9-6-7(10)2-3-8(9)12/h2-3,6H,4-5H2,1H3
InChIKeyCMJYAYQBTMKHSH-UHFFFAOYSA-N
MW266.54 g/mol
LogP3.26
Rot. Bonds3

About 5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline

5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline (PubChem CID 115214767) has the molecular formula C9H10BrClFN and a molecular weight of 266.54 g/mol. Its IUPAC name is 5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline.

Molecular Properties

Compound Name5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline
PubChem CID115214767
Molecular FormulaC9H10BrClFN
Molecular Weight266.54 g/mol
Exact Mass264.97
IUPAC Name5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline
SMILESCN(CCCl)c1cc(Br)ccc1F
InChIInChI=1S/C9H10BrClFN/c1-13(5-4-11)9-6-7(10)2-3-8(9)12/h2-3,6H,4-5H2,1H3
InChIKeyCMJYAYQBTMKHSH-UHFFFAOYSA-N
XLogP3.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.54
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-ethyl-2-fluoro-N-methylaniline
CID 115259359
5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline
CID 90077972
5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylbenzamide
CID 63391568
N-[(4-bromo-2-fluorophenyl)methyl]-2-chloro-N-methylethanamine
CID 63386609
[1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropyl]methanol
CID 115243408
3-bromo-N-(2-chloroethyl)-N-methylaniline
CID 82119005
2-N-(5-bromo-2-fluorophenyl)-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115132613
5-bromo-2-fluoro-N-methyl-N-(piperidin-3-ylmethyl)aniline
CID 115209597
1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242863
N-[(5-bromo-2-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 55182598
2-bromo-N-(2-chloroethyl)-N,4-dimethylaniline
CID 82122019
N-(5-bromo-2-fluorophenyl)-N-methylacetamide
CID 115191064

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline?
The IUPAC name of 5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline (CID 115214767) is 5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline.
What is the SMILES notation for 5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline?
The canonical SMILES for 5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline is CN(CCCl)c1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline?
The InChIKey is CMJYAYQBTMKHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClFN/c1-13(5-4-11)9-6-7(10)2-3-8(9)12/h2-3,6H,4-5H2,1H3.
What are the key properties of 5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline?
5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline has a molecular weight of 266.54 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline is sourced from PubChem (CID 115214767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).