N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-3,3,3-trifluoropropan-1-amine

C9H15F3N4 — CID 107500936

IUPACN-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-3,3,3-trifluoropropan-1-amine
SMILESNCCn1cnc(CNCCC(F)(F)F)c1
InChIInChI=1S/C9H15F3N4/c10-9(11,12)1-3-14-5-8-6-16(4-2-13)7-15-8/h6-7,14H,1-5,13H2
InChIKeyYZJQAXUTWYQDJL-UHFFFAOYSA-N
MW236.24 g/mol
LogP0.88
Rot. Bonds6

About N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-3,3,3-trifluoropropan-1-amine

N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 107500936) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID107500936
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC NameN-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-3,3,3-trifluoropropan-1-amine
SMILESNCCn1cnc(CNCCC(F)(F)F)c1
InChIInChI=1S/C9H15F3N4/c10-9(11,12)1-3-14-5-8-6-16(4-2-13)7-15-8/h6-7,14H,1-5,13H2
InChIKeyYZJQAXUTWYQDJL-UHFFFAOYSA-N
XLogP0.88
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-7-methyloctan-1-amine
CID 107815637
N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-2,3-dimethylbutan-1-amine
CID 107501008
N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 107500820
2-[4-[(furan-2-ylmethylamino)methyl]imidazol-1-yl]ethanamine
CID 107500713
N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-1-ethylcyclobutan-1-amine
CID 107501173
N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-2-ethylhexan-1-amine
CID 107815854
1-(2-aminoethyl)imidazol-4-amine
CID 96848259
N-[[1-(2-methoxyethyl)imidazol-4-yl]methyl]propan-1-amine
CID 106719021
N-[[1-[2-(dimethylamino)ethyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719181
2-(4-iodoimidazol-1-yl)ethanamine
CID 58247266
5-[4-(propylaminomethyl)imidazol-1-yl]pentanamide
CID 114281742
N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]tricyclo[3.2.1.02,4]octan-3-amine
CID 114096334

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-3,3,3-trifluoropropan-1-amine (CID 107500936) is N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-3,3,3-trifluoropropan-1-amine is NCCn1cnc(CNCCC(F)(F)F)c1.
What is the InChIKey of N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is YZJQAXUTWYQDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4/c10-9(11,12)1-3-14-5-8-6-16(4-2-13)7-15-8/h6-7,14H,1-5,13H2.
What are the key properties of N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-3,3,3-trifluoropropan-1-amine?
N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 236.24 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-aminoethyl)imidazol-4-yl]methyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 107500936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).