3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4,4-dimethylpentan-1-ol

C12H21F2N3O — CID 103949833

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)NCc1nccn1C(F)F
InChIInChI=1S/C12H21F2N3O/c1-12(2,3)9(4-7-18)16-8-10-15-5-6-17(10)11(13)14/h5-6,9,11,16,18H,4,7-8H2,1-3H3
InChIKeySBFJEYPUVWGVFD-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.16
Rot. Bonds6

About 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4,4-dimethylpentan-1-ol

3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4,4-dimethylpentan-1-ol (PubChem CID 103949833) has the molecular formula C12H21F2N3O and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4,4-dimethylpentan-1-ol
PubChem CID103949833
Molecular FormulaC12H21F2N3O
Molecular Weight261.32 g/mol
Exact Mass261.17
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)NCc1nccn1C(F)F
InChIInChI=1S/C12H21F2N3O/c1-12(2,3)9(4-7-18)16-8-10-15-5-6-17(10)11(13)14/h5-6,9,11,16,18H,4,7-8H2,1-3H3
InChIKeySBFJEYPUVWGVFD-UHFFFAOYSA-N
XLogP2.16
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4,4-dimethylpentan-1-ol (CID 103949833) is 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4,4-dimethylpentan-1-ol is CC(C)(C)C(CCO)NCc1nccn1C(F)F.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4,4-dimethylpentan-1-ol?
The InChIKey is SBFJEYPUVWGVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O/c1-12(2,3)9(4-7-18)16-8-10-15-5-6-17(10)11(13)14/h5-6,9,11,16,18H,4,7-8H2,1-3H3.
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4,4-dimethylpentan-1-ol?
3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4,4-dimethylpentan-1-ol has a molecular weight of 261.32 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 103949833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).