N-[[2-(3,3-difluorocyclohexyl)-1H-imidazol-5-yl]methyl]propan-1-amine

C13H21F2N3 — CID 114216580

IUPACN-[[2-(3,3-difluorocyclohexyl)-1H-imidazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(C2CCCC(F)(F)C2)[nH]1
InChIInChI=1S/C13H21F2N3/c1-2-6-16-8-11-9-17-12(18-11)10-4-3-5-13(14,15)7-10/h9-10,16H,2-8H2,1H3,(H,17,18)
InChIKeyXMZLXGMFHOTZKU-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.20
Rot. Bonds5

About N-[[2-(3,3-difluorocyclohexyl)-1H-imidazol-5-yl]methyl]propan-1-amine

N-[[2-(3,3-difluorocyclohexyl)-1H-imidazol-5-yl]methyl]propan-1-amine (PubChem CID 114216580) has the molecular formula C13H21F2N3 and a molecular weight of 257.33 g/mol. Its IUPAC name is N-[[2-(3,3-difluorocyclohexyl)-1H-imidazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3,3-difluorocyclohexyl)-1H-imidazol-5-yl]methyl]propan-1-amine
PubChem CID114216580
Molecular FormulaC13H21F2N3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC NameN-[[2-(3,3-difluorocyclohexyl)-1H-imidazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(C2CCCC(F)(F)C2)[nH]1
InChIInChI=1S/C13H21F2N3/c1-2-6-16-8-11-9-17-12(18-11)10-4-3-5-13(14,15)7-10/h9-10,16H,2-8H2,1H3,(H,17,18)
InChIKeyXMZLXGMFHOTZKU-UHFFFAOYSA-N
XLogP3.20
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[2-(3,3-difluorocyclohexyl)-1H-imidazol-5-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 43650966
3-cyclohexyl-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
CID 21983608
(3R)-3-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 124710767
(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine
CID 124710768
2-(2-cyclohexyl-1H-imidazol-5-yl)ethanamine
CID 11074267
2-(2-Cyclopentyl-1H-imidazol-4-yl)ethanamine
CID 44292446
1H-Imidazole, 5-methyl-2-undecyl-
CID 118764
3-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 121552282
4-(5-(trifluoromethyl)-1H-imidazol-2-yl)piperidine dihydrochloride
CID 132342161
1-(1H-imidazol-4-ylmethyl)-4-[1-(1-pyrrolidinyl)ethyl]piperidine
CID 70717894
1-(3-piperidin-1-ylpropyl)-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 86803437
2-methyl-N-[3-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-amine
CID 119043941

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,3-difluorocyclohexyl)-1H-imidazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3,3-difluorocyclohexyl)-1H-imidazol-5-yl]methyl]propan-1-amine (CID 114216580) is N-[[2-(3,3-difluorocyclohexyl)-1H-imidazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3,3-difluorocyclohexyl)-1H-imidazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3,3-difluorocyclohexyl)-1H-imidazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(C2CCCC(F)(F)C2)[nH]1.
What is the InChIKey of N-[[2-(3,3-difluorocyclohexyl)-1H-imidazol-5-yl]methyl]propan-1-amine?
The InChIKey is XMZLXGMFHOTZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3/c1-2-6-16-8-11-9-17-12(18-11)10-4-3-5-13(14,15)7-10/h9-10,16H,2-8H2,1H3,(H,17,18).
What are the key properties of N-[[2-(3,3-difluorocyclohexyl)-1H-imidazol-5-yl]methyl]propan-1-amine?
N-[[2-(3,3-difluorocyclohexyl)-1H-imidazol-5-yl]methyl]propan-1-amine has a molecular weight of 257.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,3-difluorocyclohexyl)-1H-imidazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 114216580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).