N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine

C11H19F2N3 — CID 115641650

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine
SMILESCCC(CC)CNCc1nccn1C(F)F
InChIInChI=1S/C11H19F2N3/c1-3-9(4-2)7-14-8-10-15-5-6-16(10)11(12)13/h5-6,9,11,14H,3-4,7-8H2,1-2H3
InChIKeyMXYQWHCQDAKEJG-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.80
Rot. Bonds7

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine (PubChem CID 115641650) has the molecular formula C11H19F2N3 and a molecular weight of 231.29 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine
PubChem CID115641650
Molecular FormulaC11H19F2N3
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine
SMILESCCC(CC)CNCc1nccn1C(F)F
InChIInChI=1S/C11H19F2N3/c1-3-9(4-2)7-14-8-10-15-5-6-16(10)11(12)13/h5-6,9,11,14H,3-4,7-8H2,1-2H3
InChIKeyMXYQWHCQDAKEJG-UHFFFAOYSA-N
XLogP2.80
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]butan-2-amine
CID 43111973
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpentan-2-amine
CID 63837939
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine
CID 115641541
2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butan-1-ol
CID 43416447
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfinylethanamine
CID 115641707
2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]prop-2-en-1-amine
CID 115641627
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfanylpropan-1-amine
CID 63966469
3-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]cyclobutan-1-ol
CID 66006553
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-fluorophenyl)methanamine
CID 43111962
1-cyclopropyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]propan-1-amine
CID 115714091
(2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol
CID 79250495
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-pyrrolidin-1-ylethanamine
CID 60721196

Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine (CID 115641650) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine is CCC(CC)CNCc1nccn1C(F)F.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine?
The InChIKey is MXYQWHCQDAKEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N3/c1-3-9(4-2)7-14-8-10-15-5-6-16(10)11(12)13/h5-6,9,11,14H,3-4,7-8H2,1-2H3.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine has a molecular weight of 231.29 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine is sourced from PubChem (CID 115641650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).