N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine

C13H16BrF4N — CID 103904216

IUPACN-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine
SMILESCC(NCCCCC(F)(F)F)c1ccc(F)cc1Br
InChIInChI=1S/C13H16BrF4N/c1-9(11-5-4-10(15)8-12(11)14)19-7-3-2-6-13(16,17)18/h4-5,8-9,19H,2-3,6-7H2,1H3
InChIKeyXRKMKDVUVPBJCO-UHFFFAOYSA-N
MW342.17 g/mol
LogP4.97
Rot. Bonds6

About N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine

N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine (PubChem CID 103904216) has the molecular formula C13H16BrF4N and a molecular weight of 342.17 g/mol. Its IUPAC name is N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine
PubChem CID103904216
Molecular FormulaC13H16BrF4N
Molecular Weight342.17 g/mol
Exact Mass341.04
IUPAC NameN-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine
SMILESCC(NCCCCC(F)(F)F)c1ccc(F)cc1Br
InChIInChI=1S/C13H16BrF4N/c1-9(11-5-4-10(15)8-12(11)14)19-7-3-2-6-13(16,17)18/h4-5,8-9,19H,2-3,6-7H2,1H3
InChIKeyXRKMKDVUVPBJCO-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 103775462
N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 103775939
4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol
CID 115517298
4-[2-[1-(2-bromo-4-fluorophenyl)ethylamino]ethyl]phenol
CID 103779130
N-[1-(2,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 55176100
N-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine
CID 104860307
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 82774647
1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 104992612
5-[1-(2-bromo-4-fluorophenyl)ethylamino]-4,4-dimethylpentan-1-ol
CID 103898959
1-(2-bromo-4-fluorophenyl)-N-(2-ethylsulfinylethyl)ethanamine
CID 103783157
4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol
CID 103787544
4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol
CID 115516399

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine?
The IUPAC name of N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine (CID 103904216) is N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine.
What is the SMILES notation for N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine?
The canonical SMILES for N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine is CC(NCCCCC(F)(F)F)c1ccc(F)cc1Br.
What is the InChIKey of N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine?
The InChIKey is XRKMKDVUVPBJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF4N/c1-9(11-5-4-10(15)8-12(11)14)19-7-3-2-6-13(16,17)18/h4-5,8-9,19H,2-3,6-7H2,1H3.
What are the key properties of N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine?
N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine has a molecular weight of 342.17 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine is sourced from PubChem (CID 103904216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).