2-(cyclohexen-1-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine

C13H19F2N3 — CID 60718936

IUPAC2-(cyclohexen-1-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine
SMILESFC(F)n1ccnc1CNCCC1=CCCCC1
InChIInChI=1S/C13H19F2N3/c14-13(15)18-9-8-17-12(18)10-16-7-6-11-4-2-1-3-5-11/h4,8-9,13,16H,1-3,5-7,10H2
InChIKeyKGAQMIYMTYAJCB-UHFFFAOYSA-N
MW255.31 g/mol
LogP3.26
Rot. Bonds6

About 2-(cyclohexen-1-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine

2-(cyclohexen-1-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine (PubChem CID 60718936) has the molecular formula C13H19F2N3 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine
PubChem CID60718936
Molecular FormulaC13H19F2N3
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-(cyclohexen-1-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine
SMILESFC(F)n1ccnc1CNCCC1=CCCCC1
InChIInChI=1S/C13H19F2N3/c14-13(15)18-9-8-17-12(18)10-16-7-6-11-4-2-1-3-5-11/h4,8-9,13,16H,1-3,5-7,10H2
InChIKeyKGAQMIYMTYAJCB-UHFFFAOYSA-N
XLogP3.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopenten-1-yl)-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 115762902
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-(3-methylphenyl)ethanamine
CID 62313737
2-(cyclopenten-1-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 114153915
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfinylethanamine
CID 115641707
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfanylpropan-1-amine
CID 63966469
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine
CID 115641650
2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]prop-2-en-1-amine
CID 115641627
3-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]cyclobutan-1-ol
CID 66006553
2-(cyclohexen-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 28620947
2-(cyclohexen-1-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 30056275
2-(cyclohexen-1-yl)-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 104747092
N-benzyl-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 11948838

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine (CID 60718936) is 2-(cyclohexen-1-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine is FC(F)n1ccnc1CNCCC1=CCCCC1.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine?
The InChIKey is KGAQMIYMTYAJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3/c14-13(15)18-9-8-17-12(18)10-16-7-6-11-4-2-1-3-5-11/h4,8-9,13,16H,1-3,5-7,10H2.
What are the key properties of 2-(cyclohexen-1-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine?
2-(cyclohexen-1-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine has a molecular weight of 255.31 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 60718936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).