N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine

C11H16BrFN2 — CID 82963535

IUPACN'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine
SMILESCC(NCCCN)c1ccc(Br)cc1F
InChIInChI=1S/C11H16BrFN2/c1-8(15-6-2-5-14)10-4-3-9(12)7-11(10)13/h3-4,7-8,15H,2,5-6,14H2,1H3
InChIKeyFTDDFUPTDXASHK-UHFFFAOYSA-N
MW275.16 g/mol
LogP2.59
Rot. Bonds5

About N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine

N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine (PubChem CID 82963535) has the molecular formula C11H16BrFN2 and a molecular weight of 275.16 g/mol. Its IUPAC name is N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine
PubChem CID82963535
Molecular FormulaC11H16BrFN2
Molecular Weight275.16 g/mol
Exact Mass274.05
IUPAC NameN'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine
SMILESCC(NCCCN)c1ccc(Br)cc1F
InChIInChI=1S/C11H16BrFN2/c1-8(15-6-2-5-14)10-4-3-9(12)7-11(10)13/h3-4,7-8,15H,2,5-6,14H2,1H3
InChIKeyFTDDFUPTDXASHK-UHFFFAOYSA-N
XLogP2.59
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-bromo-2-fluorophenyl)ethyl]decan-1-amine
CID 82963081
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylbutan-1-amine
CID 82961496
5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol
CID 102613092
N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine
CID 102613420
N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 82964773
4-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-ol
CID 82964342
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 82963086
3-[1-(4-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 82963032
N'-[1-(2-fluoro-4-methoxyphenyl)ethyl]propane-1,3-diamine
CID 60894649
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,2-difluoroethanamine
CID 82964200
(3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 99577329
3-[1-(4-bromo-2-fluorophenyl)ethylamino]-N,N-dimethylpropanamide
CID 82962909

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine?
The IUPAC name of N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine (CID 82963535) is N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine is CC(NCCCN)c1ccc(Br)cc1F.
What is the InChIKey of N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine?
The InChIKey is FTDDFUPTDXASHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN2/c1-8(15-6-2-5-14)10-4-3-9(12)7-11(10)13/h3-4,7-8,15H,2,5-6,14H2,1H3.
What are the key properties of N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine?
N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine has a molecular weight of 275.16 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 82963535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).