N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylbutan-1-amine

C10H17F2N3 — CID 43088542

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1nccn1C(F)F
InChIInChI=1S/C10H17F2N3/c1-8(2)3-4-13-7-9-14-5-6-15(9)10(11)12/h5-6,8,10,13H,3-4,7H2,1-2H3
InChIKeyNWROXDAQLPRRPS-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.41
Rot. Bonds6

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylbutan-1-amine

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylbutan-1-amine (PubChem CID 43088542) has the molecular formula C10H17F2N3 and a molecular weight of 217.26 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylbutan-1-amine
PubChem CID43088542
Molecular FormulaC10H17F2N3
Molecular Weight217.26 g/mol
Exact Mass217.14
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1nccn1C(F)F
InChIInChI=1S/C10H17F2N3/c1-8(2)3-4-13-7-9-14-5-6-15(9)10(11)12/h5-6,8,10,13H,3-4,7H2,1-2H3
InChIKeyNWROXDAQLPRRPS-UHFFFAOYSA-N
XLogP2.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-3-methylbutan-1-amine?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylbutan-1-amine (CID 43088542) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylbutan-1-amine is CC(C)CCNCc1nccn1C(F)F.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylbutan-1-amine?
The InChIKey is NWROXDAQLPRRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2N3/c1-8(2)3-4-13-7-9-14-5-6-15(9)10(11)12/h5-6,8,10,13H,3-4,7H2,1-2H3.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylbutan-1-amine?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylbutan-1-amine has a molecular weight of 217.26 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 43088542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).