1-(1-methylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

C10H16F3N3O — CID 103147994

IUPAC1-(1-methylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCn1ccnc1CC(N)CCOCC(F)(F)F
InChIInChI=1S/C10H16F3N3O/c1-16-4-3-15-9(16)6-8(14)2-5-17-7-10(11,12)13/h3-4,8H,2,5-7,14H2,1H3
InChIKeyOJSVQULYZNCPSU-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.26
Rot. Bonds6

About 1-(1-methylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(1-methylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103147994) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103147994
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC Name1-(1-methylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCn1ccnc1CC(N)CCOCC(F)(F)F
InChIInChI=1S/C10H16F3N3O/c1-16-4-3-15-9(16)6-8(14)2-5-17-7-10(11,12)13/h3-4,8H,2,5-7,14H2,1H3
InChIKeyOJSVQULYZNCPSU-UHFFFAOYSA-N
XLogP1.26
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(Oxan-4-yl)-2-(trifluoromethyl)imidazole
CID 71665286
(1-methyl-1H-imidazol-2-yl)(oxan-4-yl)methanamine
CID 65334856
rac-(2R,3R)-2-(1-methyl-1H-imidazol-2-yl)oxolan-3-amine dihydrochloride
CID 137833651
N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]oxan-4-amine
CID 124616644
2-(4,4-Difluoropiperidin-1-yl)-2-(1-methylimidazol-2-yl)ethanamine
CID 58228088
1-[1-(2,2-Difluoropropoxy)-1,1,2,2,3,4,5,5,5-nonafluoropentan-3-yl]imidazole
CID 89114482
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methoxypropan-1-amine
CID 43090510
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethoxypropan-1-amine
CID 43111961
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 43111975
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(oxolan-2-yl)ethanamine
CID 43534058
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]oxan-4-amine
CID 43610158
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(oxan-3-yl)methanamine
CID 54906222

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(1-methylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103147994) is 1-(1-methylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(1-methylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is Cn1ccnc1CC(N)CCOCC(F)(F)F.
What is the InChIKey of 1-(1-methylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is OJSVQULYZNCPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c1-16-4-3-15-9(16)6-8(14)2-5-17-7-10(11,12)13/h3-4,8H,2,5-7,14H2,1H3.
What are the key properties of 1-(1-methylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(1-methylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 251.25 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103147994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).