N-[2-(4-aminoanilino)ethyl]-2,2,2-trifluoroacetamide;N-[6-(4-aminoanilino)hexyl]-2,2,2-trifluoroacetamide

C24H32F6N6O2 — CID 159031605

IUPACN-[2-(4-aminoanilino)ethyl]-2,2,2-trifluoroacetamide;N-[6-(4-aminoanilino)hexyl]-2,2,2-trifluoroacetamide
SMILESNc1ccc(NCCCCCCNC(=O)C(F)(F)F)cc1.Nc1ccc(NCCNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H20F3N3O.C10H12F3N3O/c15-14(16,17)13(21)20-10-4-2-1-3-9-19-12-7-5-11(18)6-8-12;11-10(12,13)9(17)16-6-5-15-8-3-1-7(14)2-4-8/h5-8,19H,1-4,9-10,18H2,(H,20,21);1-4,15H,5-6,14H2,(H,16,17)
InChIKeyJUYOAHFTMRMSHD-UHFFFAOYSA-N
MW550.55 g/mol
LogP4.28
Rot. Bonds12

About N-[2-(4-aminoanilino)ethyl]-2,2,2-trifluoroacetamide;N-[6-(4-aminoanilino)hexyl]-2,2,2-trifluoroacetamide

N-[2-(4-aminoanilino)ethyl]-2,2,2-trifluoroacetamide;N-[6-(4-aminoanilino)hexyl]-2,2,2-trifluoroacetamide (PubChem CID 159031605) has the molecular formula C24H32F6N6O2 and a molecular weight of 550.55 g/mol. Its IUPAC name is N-[2-(4-aminoanilino)ethyl]-2,2,2-trifluoroacetamide;N-[6-(4-aminoanilino)hexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(4-aminoanilino)ethyl]-2,2,2-trifluoroacetamide;N-[6-(4-aminoanilino)hexyl]-2,2,2-trifluoroacetamide
PubChem CID159031605
Molecular FormulaC24H32F6N6O2
Molecular Weight550.55 g/mol
Exact Mass550.25
IUPAC NameN-[2-(4-aminoanilino)ethyl]-2,2,2-trifluoroacetamide;N-[6-(4-aminoanilino)hexyl]-2,2,2-trifluoroacetamide
SMILESNc1ccc(NCCCCCCNC(=O)C(F)(F)F)cc1.Nc1ccc(NCCNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H20F3N3O.C10H12F3N3O/c15-14(16,17)13(21)20-10-4-2-1-3-9-19-12-7-5-11(18)6-8-12;11-10(12,13)9(17)16-6-5-15-8-3-1-7(14)2-4-8/h5-8,19H,1-4,9-10,18H2,(H,20,21);1-4,15H,5-6,14H2,(H,16,17)
InChIKeyJUYOAHFTMRMSHD-UHFFFAOYSA-N
XLogP4.28
TPSA134.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.55
LogP ≤ 54.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-(6-aminohexyl)benzene-1,4-diamine
CID 150601904
N-[3-[(5-amino-2-pyridinyl)amino]propyl]-2,2,2-trifluoroacetamide
CID 82331124
N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoroacetamide;hydrochloride
CID 22906098
N-[4-[(5-amino-3-methyl-2-pyridinyl)amino]butyl]-2,2,2-trifluoroacetamide
CID 82331534
2-(4-aminophenyl)-N-(6-hydroxyhexyl)-2-methylpropanamide
CID 107842398
4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine
CID 139472179
4-(4-aminoanilino)-1-(4-aminophenyl)butan-1-one
CID 58212344
2-(4-aminophenyl)-N-(3-hydroxypropyl)-2-methylpropanamide
CID 68786932
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
2,2-dimethyl-N-[3-(4-methylanilino)propyl]propanamide
CID 10634314
4-N-[4-(4-aminophenyl)butyl]benzene-1,4-diamine
CID 58212339

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminoanilino)ethyl]-2,2,2-trifluoroacetamide;N-[6-(4-aminoanilino)hexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(4-aminoanilino)ethyl]-2,2,2-trifluoroacetamide;N-[6-(4-aminoanilino)hexyl]-2,2,2-trifluoroacetamide (CID 159031605) is N-[2-(4-aminoanilino)ethyl]-2,2,2-trifluoroacetamide;N-[6-(4-aminoanilino)hexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(4-aminoanilino)ethyl]-2,2,2-trifluoroacetamide;N-[6-(4-aminoanilino)hexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(4-aminoanilino)ethyl]-2,2,2-trifluoroacetamide;N-[6-(4-aminoanilino)hexyl]-2,2,2-trifluoroacetamide is Nc1ccc(NCCCCCCNC(=O)C(F)(F)F)cc1.Nc1ccc(NCCNC(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[2-(4-aminoanilino)ethyl]-2,2,2-trifluoroacetamide;N-[6-(4-aminoanilino)hexyl]-2,2,2-trifluoroacetamide?
The InChIKey is JUYOAHFTMRMSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O.C10H12F3N3O/c15-14(16,17)13(21)20-10-4-2-1-3-9-19-12-7-5-11(18)6-8-12;11-10(12,13)9(17)16-6-5-15-8-3-1-7(14)2-4-8/h5-8,19H,1-4,9-10,18H2,(H,20,21);1-4,15H,5-6,14H2,(H,16,17).
What are the key properties of N-[2-(4-aminoanilino)ethyl]-2,2,2-trifluoroacetamide;N-[6-(4-aminoanilino)hexyl]-2,2,2-trifluoroacetamide?
N-[2-(4-aminoanilino)ethyl]-2,2,2-trifluoroacetamide;N-[6-(4-aminoanilino)hexyl]-2,2,2-trifluoroacetamide has a molecular weight of 550.55 g/mol, XLogP of 4.28, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminoanilino)ethyl]-2,2,2-trifluoroacetamide;N-[6-(4-aminoanilino)hexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 159031605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).