1-(difluoromethyl)-2-(3-methylbutyl)imidazole

C9H14F2N2 — CID 170928418

IUPAC1-(difluoromethyl)-2-(3-methylbutyl)imidazole
SMILESCC(C)CCc1nccn1C(F)F
InChIInChI=1S/C9H14F2N2/c1-7(2)3-4-8-12-5-6-13(8)9(10)11/h5-7,9H,3-4H2,1-2H3
InChIKeyNBAJSOJAUWMZLW-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.87
Rot. Bonds4

About 1-(difluoromethyl)-2-(3-methylbutyl)imidazole

1-(difluoromethyl)-2-(3-methylbutyl)imidazole (PubChem CID 170928418) has the molecular formula C9H14F2N2 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-(3-methylbutyl)imidazole.

Molecular Properties

Compound Name1-(difluoromethyl)-2-(3-methylbutyl)imidazole
PubChem CID170928418
Molecular FormulaC9H14F2N2
Molecular Weight188.22 g/mol
Exact Mass188.11
IUPAC Name1-(difluoromethyl)-2-(3-methylbutyl)imidazole
SMILESCC(C)CCc1nccn1C(F)F
InChIInChI=1S/C9H14F2N2/c1-7(2)3-4-8-12-5-6-13(8)9(10)11/h5-7,9H,3-4H2,1-2H3
InChIKeyNBAJSOJAUWMZLW-UHFFFAOYSA-N
XLogP2.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-2-(3-methylbutyl)imidazole
CID 68983412
1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine
CID 71869258
1-(difluoromethyl)-2-(methoxymethyl)imidazole
CID 156846999
1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine;hydroiodide
CID 71869257
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]butan-2-amine
CID 43111973
2-chloro-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-2-fluoroacetamide
CID 166428060
(2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol
CID 79250495
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpentan-2-amine
CID 63837939
1-(difluoromethyl)-2-[(3-propan-2-ylpyrazol-1-yl)methyl]imidazole
CID 71909756
4-[4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]butan-2-amine
CID 60879959
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methoxybutan-2-amine
CID 115714090
[1-(difluoromethyl)imidazol-2-yl]methanesulfonamide
CID 114763859

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2-(3-methylbutyl)imidazole?
The IUPAC name of 1-(difluoromethyl)-2-(3-methylbutyl)imidazole (CID 170928418) is 1-(difluoromethyl)-2-(3-methylbutyl)imidazole.
What is the SMILES notation for 1-(difluoromethyl)-2-(3-methylbutyl)imidazole?
The canonical SMILES for 1-(difluoromethyl)-2-(3-methylbutyl)imidazole is CC(C)CCc1nccn1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-2-(3-methylbutyl)imidazole?
The InChIKey is NBAJSOJAUWMZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2/c1-7(2)3-4-8-12-5-6-13(8)9(10)11/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 1-(difluoromethyl)-2-(3-methylbutyl)imidazole?
1-(difluoromethyl)-2-(3-methylbutyl)imidazole has a molecular weight of 188.22 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-(3-methylbutyl)imidazole is sourced from PubChem (CID 170928418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).