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

C11H19F2N3S — CID 115660576

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylsulfanylbutan-2-amine
SMILESCCSCCC(C)NCc1nccn1C(F)F
InChIInChI=1S/C11H19F2N3S/c1-3-17-7-4-9(2)15-8-10-14-5-6-16(10)11(12)13/h5-6,9,11,15H,3-4,7-8H2,1-2H3
InChIKeyYWAIOMMCIBFVKC-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.90
Rot. Bonds8

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

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylsulfanylbutan-2-amine (PubChem CID 115660576) has the molecular formula C11H19F2N3S and a molecular weight of 263.36 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylsulfanylbutan-2-amine
PubChem CID115660576
Molecular FormulaC11H19F2N3S
Molecular Weight263.36 g/mol
Exact Mass263.13
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylsulfanylbutan-2-amine
SMILESCCSCCC(C)NCc1nccn1C(F)F
InChIInChI=1S/C11H19F2N3S/c1-3-17-7-4-9(2)15-8-10-14-5-6-16(10)11(12)13/h5-6,9,11,15H,3-4,7-8H2,1-2H3
InChIKeyYWAIOMMCIBFVKC-UHFFFAOYSA-N
XLogP2.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.90
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]-4-ethylsulfanylbutan-2-amine?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylsulfanylbutan-2-amine (CID 115660576) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylsulfanylbutan-2-amine.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylsulfanylbutan-2-amine?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylsulfanylbutan-2-amine is CCSCCC(C)NCc1nccn1C(F)F.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylsulfanylbutan-2-amine?
The InChIKey is YWAIOMMCIBFVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N3S/c1-3-17-7-4-9(2)15-8-10-14-5-6-16(10)11(12)13/h5-6,9,11,15H,3-4,7-8H2,1-2H3.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylsulfanylbutan-2-amine?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylsulfanylbutan-2-amine has a molecular weight of 263.36 g/mol, XLogP of 2.90, 8 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]-4-ethylsulfanylbutan-2-amine is sourced from PubChem (CID 115660576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).