1-[1-(difluoromethyl)imidazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine

C11H17F2N3S — CID 80528481

IUPAC1-[1-(difluoromethyl)imidazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCC1(CNCc2nccn2C(F)F)CCCS1
InChIInChI=1S/C11H17F2N3S/c1-11(3-2-6-17-11)8-14-7-9-15-4-5-16(9)10(12)13/h4-5,10,14H,2-3,6-8H2,1H3
InChIKeyJIUDUXTXMDGBLN-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.65
Rot. Bonds5

About 1-[1-(difluoromethyl)imidazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine

1-[1-(difluoromethyl)imidazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine (PubChem CID 80528481) has the molecular formula C11H17F2N3S and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)imidazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-(difluoromethyl)imidazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine
PubChem CID80528481
Molecular FormulaC11H17F2N3S
Molecular Weight261.34 g/mol
Exact Mass261.11
IUPAC Name1-[1-(difluoromethyl)imidazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCC1(CNCc2nccn2C(F)F)CCCS1
InChIInChI=1S/C11H17F2N3S/c1-11(3-2-6-17-11)8-14-7-9-15-4-5-16(9)10(12)13/h4-5,10,14H,2-3,6-8H2,1H3
InChIKeyJIUDUXTXMDGBLN-UHFFFAOYSA-N
XLogP2.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)imidazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The IUPAC name of 1-[1-(difluoromethyl)imidazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine (CID 80528481) is 1-[1-(difluoromethyl)imidazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[1-(difluoromethyl)imidazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The canonical SMILES for 1-[1-(difluoromethyl)imidazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine is CC1(CNCc2nccn2C(F)F)CCCS1.
What is the InChIKey of 1-[1-(difluoromethyl)imidazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The InChIKey is JIUDUXTXMDGBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3S/c1-11(3-2-6-17-11)8-14-7-9-15-4-5-16(9)10(12)13/h4-5,10,14H,2-3,6-8H2,1H3.
What are the key properties of 1-[1-(difluoromethyl)imidazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine?
1-[1-(difluoromethyl)imidazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine has a molecular weight of 261.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)imidazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine is sourced from PubChem (CID 80528481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).