N-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

C13H20F3N3O — CID 63001893

IUPACN-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCn1cncc1CNC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C13H20F3N3O/c1-19-9-17-6-11(19)7-18-10-3-2-4-12(5-10)20-8-13(14,15)16/h6,9-10,12,18H,2-5,7-8H2,1H3
InChIKeyAVLAFAGPTHWQQU-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.40
Rot. Bonds5

About N-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

N-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (PubChem CID 63001893) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is N-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
PubChem CID63001893
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC NameN-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCn1cncc1CNC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C13H20F3N3O/c1-19-9-17-6-11(19)7-18-10-3-2-4-12(5-10)20-8-13(14,15)16/h6,9-10,12,18H,2-5,7-8H2,1H3
InChIKeyAVLAFAGPTHWQQU-UHFFFAOYSA-N
XLogP2.40
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[(1S,2S)-2-methoxycyclohexyl]amino]methyl]-N,N,1-trimethylimidazol-2-amine
CID 137998792
trans-(1R,2R)-2-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]cyclohexan-1-amine
CID 138000236
N-[(1-methylimidazol-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 62350464
N-[(1-ethylimidazol-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 62350465
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 62742176
N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 62743954
N-(1H-imidazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 62762121
N-[1-(1-methylimidazol-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 64180119
N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]propan-2-amine
CID 65171712
N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]propan-1-amine
CID 65172469
N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine
CID 65173138
N-[(3-ethylimidazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 66134222

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (CID 63001893) is N-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.
What is the SMILES notation for N-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The canonical SMILES for N-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is Cn1cncc1CNC1CCCC(OCC(F)(F)F)C1.
What is the InChIKey of N-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The InChIKey is AVLAFAGPTHWQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-19-9-17-6-11(19)7-18-10-3-2-4-12(5-10)20-8-13(14,15)16/h6,9-10,12,18H,2-5,7-8H2,1H3.
What are the key properties of N-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
N-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine has a molecular weight of 291.32 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is sourced from PubChem (CID 63001893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).