1-(2,2-dimethyloxan-4-yl)-4,6-difluorobenzimidazol-2-amine

C14H17F2N3O — CID 83028894

IUPAC1-(2,2-dimethyloxan-4-yl)-4,6-difluorobenzimidazol-2-amine
SMILESCC1(C)CC(n2c(N)nc3c(F)cc(F)cc32)CCO1
InChIInChI=1S/C14H17F2N3O/c1-14(2)7-9(3-4-20-14)19-11-6-8(15)5-10(16)12(11)18-13(19)17/h5-6,9H,3-4,7H2,1-2H3,(H2,17,18)
InChIKeyYBXAJZRHGZCHLE-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.03
Rot. Bonds1

About 1-(2,2-dimethyloxan-4-yl)-4,6-difluorobenzimidazol-2-amine

1-(2,2-dimethyloxan-4-yl)-4,6-difluorobenzimidazol-2-amine (PubChem CID 83028894) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(2,2-dimethyloxan-4-yl)-4,6-difluorobenzimidazol-2-amine.

Molecular Properties

Compound Name1-(2,2-dimethyloxan-4-yl)-4,6-difluorobenzimidazol-2-amine
PubChem CID83028894
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name1-(2,2-dimethyloxan-4-yl)-4,6-difluorobenzimidazol-2-amine
SMILESCC1(C)CC(n2c(N)nc3c(F)cc(F)cc32)CCO1
InChIInChI=1S/C14H17F2N3O/c1-14(2)7-9(3-4-20-14)19-11-6-8(15)5-10(16)12(11)18-13(19)17/h5-6,9H,3-4,7H2,1-2H3,(H2,17,18)
InChIKeyYBXAJZRHGZCHLE-UHFFFAOYSA-N
XLogP3.03
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyloxan-4-yl)-4,6-difluorobenzimidazol-2-amine?
The IUPAC name of 1-(2,2-dimethyloxan-4-yl)-4,6-difluorobenzimidazol-2-amine (CID 83028894) is 1-(2,2-dimethyloxan-4-yl)-4,6-difluorobenzimidazol-2-amine.
What is the SMILES notation for 1-(2,2-dimethyloxan-4-yl)-4,6-difluorobenzimidazol-2-amine?
The canonical SMILES for 1-(2,2-dimethyloxan-4-yl)-4,6-difluorobenzimidazol-2-amine is CC1(C)CC(n2c(N)nc3c(F)cc(F)cc32)CCO1.
What is the InChIKey of 1-(2,2-dimethyloxan-4-yl)-4,6-difluorobenzimidazol-2-amine?
The InChIKey is YBXAJZRHGZCHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O/c1-14(2)7-9(3-4-20-14)19-11-6-8(15)5-10(16)12(11)18-13(19)17/h5-6,9H,3-4,7H2,1-2H3,(H2,17,18).
What are the key properties of 1-(2,2-dimethyloxan-4-yl)-4,6-difluorobenzimidazol-2-amine?
1-(2,2-dimethyloxan-4-yl)-4,6-difluorobenzimidazol-2-amine has a molecular weight of 281.31 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyloxan-4-yl)-4,6-difluorobenzimidazol-2-amine is sourced from PubChem (CID 83028894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).