N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine

C12H21F2N3O2 — CID 115641598

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine
SMILESCOCCOCCCCNCc1nccn1C(F)F
InChIInChI=1S/C12H21F2N3O2/c1-18-8-9-19-7-3-2-4-15-10-11-16-5-6-17(11)12(13)14/h5-6,12,15H,2-4,7-10H2,1H3
InChIKeyHHAMNGAVWHZGAE-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.81
Rot. Bonds11

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine (PubChem CID 115641598) has the molecular formula C12H21F2N3O2 and a molecular weight of 277.31 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine
PubChem CID115641598
Molecular FormulaC12H21F2N3O2
Molecular Weight277.31 g/mol
Exact Mass277.16
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine
SMILESCOCCOCCCCNCc1nccn1C(F)F
InChIInChI=1S/C12H21F2N3O2/c1-18-8-9-19-7-3-2-4-15-10-11-16-5-6-17(11)12(13)14/h5-6,12,15H,2-4,7-10H2,1H3
InChIKeyHHAMNGAVWHZGAE-UHFFFAOYSA-N
XLogP1.81
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfanylpropan-1-amine
CID 63966469
4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid
CID 43473335
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine
CID 115641541
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfinylethanamine
CID 115641707
2-cyclobutyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine
CID 115690184
N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
CID 66406034
3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide
CID 115641552
1-(difluoromethyl)-2-(methoxymethyl)imidazole
CID 156846999
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 113463774
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine
CID 115641650
N-(1H-imidazol-2-ylmethyl)-4-(2-methoxyethoxy)butan-1-amine
CID 115608422
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-pyrrolidin-1-ylethanamine
CID 60721196

Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine (CID 115641598) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine is COCCOCCCCNCc1nccn1C(F)F.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine?
The InChIKey is HHAMNGAVWHZGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O2/c1-18-8-9-19-7-3-2-4-15-10-11-16-5-6-17(11)12(13)14/h5-6,12,15H,2-4,7-10H2,1H3.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine has a molecular weight of 277.31 g/mol, XLogP of 1.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine is sourced from PubChem (CID 115641598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).