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

C10H17F2N3S — CID 115660800

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethylsulfanylpropan-2-amine
SMILESCCSCC(C)NCc1nccn1C(F)F
InChIInChI=1S/C10H17F2N3S/c1-3-16-7-8(2)14-6-9-13-4-5-15(9)10(11)12/h4-5,8,10,14H,3,6-7H2,1-2H3
InChIKeyJYRQCDZDNLLTBD-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.51
Rot. Bonds7

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

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethylsulfanylpropan-2-amine (PubChem CID 115660800) has the molecular formula C10H17F2N3S and a molecular weight of 249.33 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethylsulfanylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethylsulfanylpropan-2-amine
PubChem CID115660800
Molecular FormulaC10H17F2N3S
Molecular Weight249.33 g/mol
Exact Mass249.11
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethylsulfanylpropan-2-amine
SMILESCCSCC(C)NCc1nccn1C(F)F
InChIInChI=1S/C10H17F2N3S/c1-3-16-7-8(2)14-6-9-13-4-5-15(9)10(11)12/h4-5,8,10,14H,3,6-7H2,1-2H3
InChIKeyJYRQCDZDNLLTBD-UHFFFAOYSA-N
XLogP2.51
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethylsulfanylpropan-2-amine?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethylsulfanylpropan-2-amine (CID 115660800) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethylsulfanylpropan-2-amine.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethylsulfanylpropan-2-amine?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethylsulfanylpropan-2-amine is CCSCC(C)NCc1nccn1C(F)F.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethylsulfanylpropan-2-amine?
The InChIKey is JYRQCDZDNLLTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2N3S/c1-3-16-7-8(2)14-6-9-13-4-5-15(9)10(11)12/h4-5,8,10,14H,3,6-7H2,1-2H3.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethylsulfanylpropan-2-amine?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethylsulfanylpropan-2-amine has a molecular weight of 249.33 g/mol, XLogP of 2.51, 7 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]-1-ethylsulfanylpropan-2-amine is sourced from PubChem (CID 115660800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).