N'-[1-(3-bromo-2-fluorophenyl)ethyl]-N'-ethylethane-1,2-diamine

C12H18BrFN2 — CID 170695987

IUPACN'-[1-(3-bromo-2-fluorophenyl)ethyl]-N'-ethylethane-1,2-diamine
SMILESCCN(CCN)C(C)c1cccc(Br)c1F
InChIInChI=1S/C12H18BrFN2/c1-3-16(8-7-15)9(2)10-5-4-6-11(13)12(10)14/h4-6,9H,3,7-8,15H2,1-2H3
InChIKeyFKROCCUGZKLKFP-UHFFFAOYSA-N
MW289.19 g/mol
LogP2.93
Rot. Bonds5

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

N'-[1-(3-bromo-2-fluorophenyl)ethyl]-N'-ethylethane-1,2-diamine (PubChem CID 170695987) has the molecular formula C12H18BrFN2 and a molecular weight of 289.19 g/mol. Its IUPAC name is N'-[1-(3-bromo-2-fluorophenyl)ethyl]-N'-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-(3-bromo-2-fluorophenyl)ethyl]-N'-ethylethane-1,2-diamine
PubChem CID170695987
Molecular FormulaC12H18BrFN2
Molecular Weight289.19 g/mol
Exact Mass288.06
IUPAC NameN'-[1-(3-bromo-2-fluorophenyl)ethyl]-N'-ethylethane-1,2-diamine
SMILESCCN(CCN)C(C)c1cccc(Br)c1F
InChIInChI=1S/C12H18BrFN2/c1-3-16(8-7-15)9(2)10-5-4-6-11(13)12(10)14/h4-6,9H,3,7-8,15H2,1-2H3
InChIKeyFKROCCUGZKLKFP-UHFFFAOYSA-N
XLogP2.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzenemethanamine, 3-bromo-N-methyl-
CID 457588
Benzenemethanamine, 3-bromo-N-ethyl-
CID 457589
N-(3-bromobenzyl)-N-(4-fluorobenzyl)amine
CID 834406
(2-Bromobenzyl)[2-(diethylamino)ethyl]ethylamine
CID 2053516
(4-Bromobenzyl)[2-(diethylamino)ethyl]methylamine
CID 784059
(2-Amino-1-(4-fluorophenyl)ethyl)dimethylamine
CID 3163525
(2-Amino-1-phenylethyl)diethylamine
CID 3860307
2-(4-Fluorophenyl)-2-(4-methylpiperazin-1-yl)ethan-1-amine
CID 6484141
(S)-1-(3-bromophenyl)ethanamine
CID 9952938
(2-Aminoethyl)((3-bromophenyl)methyl)ethylamine
CID 66568274
(R)-1-(3-bromophenyl)ethanamine
CID 22831503
1-(3-Bromobenzyl)piperazine
CID 876852

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-bromo-2-fluorophenyl)ethyl]-N'-ethylethane-1,2-diamine?
The IUPAC name of N'-[1-(3-bromo-2-fluorophenyl)ethyl]-N'-ethylethane-1,2-diamine (CID 170695987) is N'-[1-(3-bromo-2-fluorophenyl)ethyl]-N'-ethylethane-1,2-diamine.
What is the SMILES notation for N'-[1-(3-bromo-2-fluorophenyl)ethyl]-N'-ethylethane-1,2-diamine?
The canonical SMILES for N'-[1-(3-bromo-2-fluorophenyl)ethyl]-N'-ethylethane-1,2-diamine is CCN(CCN)C(C)c1cccc(Br)c1F.
What is the InChIKey of N'-[1-(3-bromo-2-fluorophenyl)ethyl]-N'-ethylethane-1,2-diamine?
The InChIKey is FKROCCUGZKLKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrFN2/c1-3-16(8-7-15)9(2)10-5-4-6-11(13)12(10)14/h4-6,9H,3,7-8,15H2,1-2H3.
What are the key properties of N'-[1-(3-bromo-2-fluorophenyl)ethyl]-N'-ethylethane-1,2-diamine?
N'-[1-(3-bromo-2-fluorophenyl)ethyl]-N'-ethylethane-1,2-diamine has a molecular weight of 289.19 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-bromo-2-fluorophenyl)ethyl]-N'-ethylethane-1,2-diamine is sourced from PubChem (CID 170695987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).