N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylethanamine

C11H13F2N3S — CID 54953329

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylethanamine
SMILESFC(F)n1ccnc1CNCCc1ccsc1
InChIInChI=1S/C11H13F2N3S/c12-11(13)16-5-4-15-10(16)7-14-3-1-9-2-6-17-8-9/h2,4-6,8,11,14H,1,3,7H2
InChIKeyFNNJCJBVIHUJHI-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.67
Rot. Bonds6

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylethanamine

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylethanamine (PubChem CID 54953329) has the molecular formula C11H13F2N3S and a molecular weight of 257.31 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylethanamine
PubChem CID54953329
Molecular FormulaC11H13F2N3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylethanamine
SMILESFC(F)n1ccnc1CNCCc1ccsc1
InChIInChI=1S/C11H13F2N3S/c12-11(13)16-5-4-15-10(16)7-14-3-1-9-2-6-17-8-9/h2,4-6,8,11,14H,1,3,7H2
InChIKeyFNNJCJBVIHUJHI-UHFFFAOYSA-N
XLogP2.67
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylethanamine?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylethanamine (CID 54953329) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylethanamine is FC(F)n1ccnc1CNCCc1ccsc1.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylethanamine?
The InChIKey is FNNJCJBVIHUJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3S/c12-11(13)16-5-4-15-10(16)7-14-3-1-9-2-6-17-8-9/h2,4-6,8,11,14H,1,3,7H2.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylethanamine?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylethanamine has a molecular weight of 257.31 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylethanamine is sourced from PubChem (CID 54953329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).