N'-[(3-bromo-2-chloro-6-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine

C11H15BrClFN2 — CID 170695982

IUPACN'-[(3-bromo-2-chloro-6-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine
SMILESCCN(CCN)Cc1c(F)ccc(Br)c1Cl
InChIInChI=1S/C11H15BrClFN2/c1-2-16(6-5-15)7-8-10(14)4-3-9(12)11(8)13/h3-4H,2,5-7,15H2,1H3
InChIKeyJNSMVNPDOTVVNX-UHFFFAOYSA-N
MW309.61 g/mol
LogP3.02
Rot. Bonds5

About N'-[(3-bromo-2-chloro-6-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine

N'-[(3-bromo-2-chloro-6-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine (PubChem CID 170695982) has the molecular formula C11H15BrClFN2 and a molecular weight of 309.61 g/mol. Its IUPAC name is N'-[(3-bromo-2-chloro-6-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-2-chloro-6-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine
PubChem CID170695982
Molecular FormulaC11H15BrClFN2
Molecular Weight309.61 g/mol
Exact Mass308.01
IUPAC NameN'-[(3-bromo-2-chloro-6-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine
SMILESCCN(CCN)Cc1c(F)ccc(Br)c1Cl
InChIInChI=1S/C11H15BrClFN2/c1-2-16(6-5-15)7-8-10(14)4-3-9(12)11(8)13/h3-4H,2,5-7,15H2,1H3
InChIKeyJNSMVNPDOTVVNX-UHFFFAOYSA-N
XLogP3.02
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.61
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N'-[(3-bromo-5-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 103102139
N'-[(5-bromo-2-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 103874872
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 106264335
N'-[(3-bromo-2-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 107951116
[(5-Bromo-2-chlorophenyl)methyl](methyl)amine
CID 43378980
N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 103102756
N'-[(5-bromo-2-chlorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 103102225
N'-[1-(5-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine
CID 170695977
N'-[(3-bromo-2-chlorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 103102202
1-[(3-Bromo-6-chloro-2-fluorophenyl)methyl]piperidine
CID 171096438
1-(3-bromo-6-chloro-2-fluorophenyl)-N,N-dimethylmethanamine
CID 176010826
(3-Bromo-4-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-ethylazanium
CID 2059390

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-2-chloro-6-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine?
The IUPAC name of N'-[(3-bromo-2-chloro-6-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine (CID 170695982) is N'-[(3-bromo-2-chloro-6-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine.
What is the SMILES notation for N'-[(3-bromo-2-chloro-6-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine?
The canonical SMILES for N'-[(3-bromo-2-chloro-6-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine is CCN(CCN)Cc1c(F)ccc(Br)c1Cl.
What is the InChIKey of N'-[(3-bromo-2-chloro-6-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine?
The InChIKey is JNSMVNPDOTVVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClFN2/c1-2-16(6-5-15)7-8-10(14)4-3-9(12)11(8)13/h3-4H,2,5-7,15H2,1H3.
What are the key properties of N'-[(3-bromo-2-chloro-6-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine?
N'-[(3-bromo-2-chloro-6-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine has a molecular weight of 309.61 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-2-chloro-6-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine is sourced from PubChem (CID 170695982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).