N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline

C12H12F3N3 — CID 66118850

IUPACN-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline
SMILESCCn1cncc1CNc1ccc(F)c(F)c1F
InChIInChI=1S/C12H12F3N3/c1-2-18-7-16-5-8(18)6-17-10-4-3-9(13)11(14)12(10)15/h3-5,7,17H,2,6H2,1H3
InChIKeyRCPSKTHUMMUNRE-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.93
Rot. Bonds4

About N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline

N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline (PubChem CID 66118850) has the molecular formula C12H12F3N3 and a molecular weight of 255.24 g/mol. Its IUPAC name is N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline.

Molecular Properties

Compound NameN-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline
PubChem CID66118850
Molecular FormulaC12H12F3N3
Molecular Weight255.24 g/mol
Exact Mass255.10
IUPAC NameN-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline
SMILESCCn1cncc1CNc1ccc(F)c(F)c1F
InChIInChI=1S/C12H12F3N3/c1-2-18-7-16-5-8(18)6-17-10-4-3-9(13)11(14)12(10)15/h3-5,7,17H,2,6H2,1H3
InChIKeyRCPSKTHUMMUNRE-UHFFFAOYSA-N
XLogP2.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline?
The IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline (CID 66118850) is N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline.
What is the SMILES notation for N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline?
The canonical SMILES for N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline is CCn1cncc1CNc1ccc(F)c(F)c1F.
What is the InChIKey of N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline?
The InChIKey is RCPSKTHUMMUNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3/c1-2-18-7-16-5-8(18)6-17-10-4-3-9(13)11(14)12(10)15/h3-5,7,17H,2,6H2,1H3.
What are the key properties of N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline?
N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline has a molecular weight of 255.24 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline is sourced from PubChem (CID 66118850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).