N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]-N-methyl-1-(3-methylimidazol-4-yl)methanamine

C14H23F2N3O — CID 166308372

IUPACN-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]-N-methyl-1-(3-methylimidazol-4-yl)methanamine
SMILESCN(Cc1cncn1C)CC1(C(C)(F)F)CCOCC1
InChIInChI=1S/C14H23F2N3O/c1-13(15,16)14(4-6-20-7-5-14)10-18(2)9-12-8-17-11-19(12)3/h8,11H,4-7,9-10H2,1-3H3
InChIKeyZDCFKVMFGVBDBZ-UHFFFAOYSA-N
MW287.35 g/mol
LogP2.30
Rot. Bonds5

About N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]-N-methyl-1-(3-methylimidazol-4-yl)methanamine

N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]-N-methyl-1-(3-methylimidazol-4-yl)methanamine (PubChem CID 166308372) has the molecular formula C14H23F2N3O and a molecular weight of 287.35 g/mol. Its IUPAC name is N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]-N-methyl-1-(3-methylimidazol-4-yl)methanamine.

Molecular Properties

Compound NameN-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]-N-methyl-1-(3-methylimidazol-4-yl)methanamine
PubChem CID166308372
Molecular FormulaC14H23F2N3O
Molecular Weight287.35 g/mol
Exact Mass287.18
IUPAC NameN-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]-N-methyl-1-(3-methylimidazol-4-yl)methanamine
SMILESCN(Cc1cncn1C)CC1(C(C)(F)F)CCOCC1
InChIInChI=1S/C14H23F2N3O/c1-13(15,16)14(4-6-20-7-5-14)10-18(2)9-12-8-17-11-19(12)3/h8,11H,4-7,9-10H2,1-3H3
InChIKeyZDCFKVMFGVBDBZ-UHFFFAOYSA-N
XLogP2.30
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]-N-methyl-1-(3-methylimidazol-4-yl)methanamine?
The IUPAC name of N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]-N-methyl-1-(3-methylimidazol-4-yl)methanamine (CID 166308372) is N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]-N-methyl-1-(3-methylimidazol-4-yl)methanamine.
What is the SMILES notation for N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]-N-methyl-1-(3-methylimidazol-4-yl)methanamine?
The canonical SMILES for N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]-N-methyl-1-(3-methylimidazol-4-yl)methanamine is CN(Cc1cncn1C)CC1(C(C)(F)F)CCOCC1.
What is the InChIKey of N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]-N-methyl-1-(3-methylimidazol-4-yl)methanamine?
The InChIKey is ZDCFKVMFGVBDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N3O/c1-13(15,16)14(4-6-20-7-5-14)10-18(2)9-12-8-17-11-19(12)3/h8,11H,4-7,9-10H2,1-3H3.
What are the key properties of N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]-N-methyl-1-(3-methylimidazol-4-yl)methanamine?
N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]-N-methyl-1-(3-methylimidazol-4-yl)methanamine has a molecular weight of 287.35 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]-N-methyl-1-(3-methylimidazol-4-yl)methanamine is sourced from PubChem (CID 166308372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).