3-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2,2-difluoropropan-1-ol

C8H12ClF2N3O — CID 106175940

IUPAC3-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2,2-difluoropropan-1-ol
SMILESCn1c(Cl)cnc1CNCC(F)(F)CO
InChIInChI=1S/C8H12ClF2N3O/c1-14-6(9)2-13-7(14)3-12-4-8(10,11)5-15/h2,12,15H,3-5H2,1H3
InChIKeyQBJBZIPBNQGAGU-UHFFFAOYSA-N
MW239.65 g/mol
LogP0.79
Rot. Bonds5

About 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2,2-difluoropropan-1-ol

3-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2,2-difluoropropan-1-ol (PubChem CID 106175940) has the molecular formula C8H12ClF2N3O and a molecular weight of 239.65 g/mol. Its IUPAC name is 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2,2-difluoropropan-1-ol
PubChem CID106175940
Molecular FormulaC8H12ClF2N3O
Molecular Weight239.65 g/mol
Exact Mass239.06
IUPAC Name3-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2,2-difluoropropan-1-ol
SMILESCn1c(Cl)cnc1CNCC(F)(F)CO
InChIInChI=1S/C8H12ClF2N3O/c1-14-6(9)2-13-7(14)3-12-4-8(10,11)5-15/h2,12,15H,3-5H2,1H3
InChIKeyQBJBZIPBNQGAGU-UHFFFAOYSA-N
XLogP0.79
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.65
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2,2-difluoropropan-1-ol (CID 106175940) is 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2,2-difluoropropan-1-ol is Cn1c(Cl)cnc1CNCC(F)(F)CO.
What is the InChIKey of 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2,2-difluoropropan-1-ol?
The InChIKey is QBJBZIPBNQGAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF2N3O/c1-14-6(9)2-13-7(14)3-12-4-8(10,11)5-15/h2,12,15H,3-5H2,1H3.
What are the key properties of 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2,2-difluoropropan-1-ol?
3-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2,2-difluoropropan-1-ol has a molecular weight of 239.65 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106175940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).