N-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine

C16H17BrClFN2 — CID 114842951

IUPACN-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
SMILESCN(Cc1cccc(Br)c1)C(CN)c1ccc(Cl)cc1F
InChIInChI=1S/C16H17BrClFN2/c1-21(10-11-3-2-4-12(17)7-11)16(9-20)14-6-5-13(18)8-15(14)19/h2-8,16H,9-10,20H2,1H3
InChIKeyPLOBWKAHINWQLY-UHFFFAOYSA-N
MW371.68 g/mol
LogP4.37
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine

N-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine (PubChem CID 114842951) has the molecular formula C16H17BrClFN2 and a molecular weight of 371.68 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
PubChem CID114842951
Molecular FormulaC16H17BrClFN2
Molecular Weight371.68 g/mol
Exact Mass370.02
IUPAC NameN-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
SMILESCN(Cc1cccc(Br)c1)C(CN)c1ccc(Cl)cc1F
InChIInChI=1S/C16H17BrClFN2/c1-21(10-11-3-2-4-12(17)7-11)16(9-20)14-6-5-13(18)8-15(14)19/h2-8,16H,9-10,20H2,1H3
InChIKeyPLOBWKAHINWQLY-UHFFFAOYSA-N
XLogP4.37
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.68
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-fluorophenyl)-N-[(3-chlorophenyl)methyl]-N-methylethane-1,2-diamine
CID 61413518
N-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine
CID 61415951
N-[(4-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 114842949
N-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine
CID 63471937
N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 43364608
N-[(3-bromophenyl)methyl]-1-(3-fluorophenyl)-N-methylethane-1,2-diamine
CID 61415282
N-[(3-bromophenyl)methyl]-1-(2-methoxyphenyl)-N-methylethane-1,2-diamine
CID 61415283
1-(4-chloro-2-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 114842824
1-(4-chloro-2-fluorophenyl)-N-methyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 114842894
1-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 43211967
1-(2-bromo-5-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 66157436
1-(4-bromothiophen-2-yl)-N-[(3-chlorophenyl)methyl]-N-methylethane-1,2-diamine
CID 61413428

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine (CID 114842951) is N-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine is CN(Cc1cccc(Br)c1)C(CN)c1ccc(Cl)cc1F.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine?
The InChIKey is PLOBWKAHINWQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClFN2/c1-21(10-11-3-2-4-12(17)7-11)16(9-20)14-6-5-13(18)8-15(14)19/h2-8,16H,9-10,20H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine?
N-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine has a molecular weight of 371.68 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 114842951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).