N-(4-bromo-3,5-dimethylphenyl)-1-(2-chloro-6-fluorophenyl)ethane-1,2-diamine

C16H17BrClFN2 — CID 107573239

IUPACN-(4-bromo-3,5-dimethylphenyl)-1-(2-chloro-6-fluorophenyl)ethane-1,2-diamine
SMILESCc1cc(NC(CN)c2c(F)cccc2Cl)cc(C)c1Br
InChIInChI=1S/C16H17BrClFN2/c1-9-6-11(7-10(2)16(9)17)21-14(8-20)15-12(18)4-3-5-13(15)19/h3-7,14,21H,8,20H2,1-2H3
InChIKeyAHPDJSWZKOOPQJ-UHFFFAOYSA-N
MW371.68 g/mol
LogP4.97
Rot. Bonds4

About N-(4-bromo-3,5-dimethylphenyl)-1-(2-chloro-6-fluorophenyl)ethane-1,2-diamine

N-(4-bromo-3,5-dimethylphenyl)-1-(2-chloro-6-fluorophenyl)ethane-1,2-diamine (PubChem CID 107573239) has the molecular formula C16H17BrClFN2 and a molecular weight of 371.68 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-1-(2-chloro-6-fluorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-1-(2-chloro-6-fluorophenyl)ethane-1,2-diamine
PubChem CID107573239
Molecular FormulaC16H17BrClFN2
Molecular Weight371.68 g/mol
Exact Mass370.02
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-1-(2-chloro-6-fluorophenyl)ethane-1,2-diamine
SMILESCc1cc(NC(CN)c2c(F)cccc2Cl)cc(C)c1Br
InChIInChI=1S/C16H17BrClFN2/c1-9-6-11(7-10(2)16(9)17)21-14(8-20)15-12(18)4-3-5-13(15)19/h3-7,14,21H,8,20H2,1-2H3
InChIKeyAHPDJSWZKOOPQJ-UHFFFAOYSA-N
XLogP4.97
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.68
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-3,5-dimethylphenyl)-1-(2,6-dimethylphenyl)ethane-1,2-diamine
CID 107573259
1-(2-chloro-6-fluorophenyl)-N-(3-chlorophenyl)ethane-1,2-diamine
CID 65384020
N-(4-bromo-3,5-dimethylphenyl)-1-(3-chlorophenyl)ethane-1,2-diamine
CID 107573232
1-(2-chloro-6-fluorophenyl)-N-ethylethane-1,2-diamine
CID 62066046
1-(2-chloro-6-fluorophenyl)-N-(2-chlorophenyl)ethane-1,2-diamine
CID 65378133
N-(3-chloro-5-fluorophenyl)-1-(2,6-dimethylphenyl)ethane-1,2-diamine
CID 107364552
3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]propan-1-ol
CID 65377412
1-(2-chloro-6-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616201
2-(2,6-dichlorophenyl)-2-(3-fluoro-5-methylanilino)ethanol
CID 79049935
3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol
CID 113484777
1-(3-chloro-4-fluorophenyl)-N-(3-methylphenyl)ethane-1,2-diamine
CID 81144777
N-(4-bromo-3,5-dimethylphenyl)-1-pyrimidin-4-ylethane-1,2-diamine
CID 107573279

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-1-(2-chloro-6-fluorophenyl)ethane-1,2-diamine?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-1-(2-chloro-6-fluorophenyl)ethane-1,2-diamine (CID 107573239) is N-(4-bromo-3,5-dimethylphenyl)-1-(2-chloro-6-fluorophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-1-(2-chloro-6-fluorophenyl)ethane-1,2-diamine?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-1-(2-chloro-6-fluorophenyl)ethane-1,2-diamine is Cc1cc(NC(CN)c2c(F)cccc2Cl)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-1-(2-chloro-6-fluorophenyl)ethane-1,2-diamine?
The InChIKey is AHPDJSWZKOOPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClFN2/c1-9-6-11(7-10(2)16(9)17)21-14(8-20)15-12(18)4-3-5-13(15)19/h3-7,14,21H,8,20H2,1-2H3.
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-1-(2-chloro-6-fluorophenyl)ethane-1,2-diamine?
N-(4-bromo-3,5-dimethylphenyl)-1-(2-chloro-6-fluorophenyl)ethane-1,2-diamine has a molecular weight of 371.68 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)-1-(2-chloro-6-fluorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 107573239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).