2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline

C12H10F5N3 — CID 28826187

IUPAC2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline
SMILESFc1c(F)c(F)c(NCCCn2ccnc2)c(F)c1F
InChIInChI=1S/C12H10F5N3/c13-7-8(14)10(16)12(11(17)9(7)15)19-2-1-4-20-5-3-18-6-20/h3,5-6,19H,1-2,4H2
InChIKeyXZZBXSKMQYDQOU-UHFFFAOYSA-N
MW291.22 g/mol
LogP3.08
Rot. Bonds5

About 2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline

2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline (PubChem CID 28826187) has the molecular formula C12H10F5N3 and a molecular weight of 291.22 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline
PubChem CID28826187
Molecular FormulaC12H10F5N3
Molecular Weight291.22 g/mol
Exact Mass291.08
IUPAC Name2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline
SMILESFc1c(F)c(F)c(NCCCn2ccnc2)c(F)c1F
InChIInChI=1S/C12H10F5N3/c13-7-8(14)10(16)12(11(17)9(7)15)19-2-1-4-20-5-3-18-6-20/h3,5-6,19H,1-2,4H2
InChIKeyXZZBXSKMQYDQOU-UHFFFAOYSA-N
XLogP3.08
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-imidazol-1-ylpropyl)pyrimidin-5-amine
CID 82539235
5-fluoro-N-(3-imidazol-1-ylpropyl)pyridin-2-amine
CID 61313733
5-bromo-4-N-(3-imidazol-1-ylpropyl)pyridine-3,4-diamine
CID 103517575
2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline
CID 103946568
N-(3-imidazol-1-ylpropyl)-1-methylpyrazol-3-amine
CID 79778766
N-(3-imidazol-1-ylpropyl)-1-methylimidazol-2-amine
CID 62132911
4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154189
N-(3-imidazol-1-ylpropyl)-4-morpholin-4-ylaniline
CID 63180015
3,5-difluoro-6-hydrazinyl-N-(3-imidazol-1-ylpropyl)pyridin-2-amine
CID 114073280
4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 28994097
3,4-difluoro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 62532331
N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 2804808

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline (CID 28826187) is 2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline is Fc1c(F)c(F)c(NCCCn2ccnc2)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline?
The InChIKey is XZZBXSKMQYDQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5N3/c13-7-8(14)10(16)12(11(17)9(7)15)19-2-1-4-20-5-3-18-6-20/h3,5-6,19H,1-2,4H2.
What are the key properties of 2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline?
2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline has a molecular weight of 291.22 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline is sourced from PubChem (CID 28826187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).