N-(4,4-difluorocyclohexyl)-N'-[2-(propylamino)ethyl]methanimidamide

C12H23F2N3 — CID 143318235

IUPACN-(4,4-difluorocyclohexyl)-N'-[2-(propylamino)ethyl]methanimidamide
SMILESCCCNCC/N=C/NC1CCC(F)(F)CC1
InChIInChI=1S/C12H23F2N3/c1-2-7-15-8-9-16-10-17-11-3-5-12(13,14)6-4-11/h10-11,15H,2-9H2,1H3,(H,16,17)
InChIKeyIPCHRXOXRDTJKH-UHFFFAOYSA-N
MW247.33 g/mol
LogP2.18
Rot. Bonds7

About N-(4,4-difluorocyclohexyl)-N'-[2-(propylamino)ethyl]methanimidamide

N-(4,4-difluorocyclohexyl)-N'-[2-(propylamino)ethyl]methanimidamide (PubChem CID 143318235) has the molecular formula C12H23F2N3 and a molecular weight of 247.33 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-N'-[2-(propylamino)ethyl]methanimidamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-N'-[2-(propylamino)ethyl]methanimidamide
PubChem CID143318235
Molecular FormulaC12H23F2N3
Molecular Weight247.33 g/mol
Exact Mass247.19
IUPAC NameN-(4,4-difluorocyclohexyl)-N'-[2-(propylamino)ethyl]methanimidamide
SMILESCCCNCC/N=C/NC1CCC(F)(F)CC1
InChIInChI=1S/C12H23F2N3/c1-2-7-15-8-9-16-10-17-11-3-5-12(13,14)6-4-11/h10-11,15H,2-9H2,1H3,(H,16,17)
InChIKeyIPCHRXOXRDTJKH-UHFFFAOYSA-N
XLogP2.18
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-Cyclohexyl-2-(2,2,2-trifluoroethyl)guanidine
CID 62364071
1-Cyclohexyl-2-(3,3,3-trifluoropropyl)guanidine
CID 63227578
1-Cyclohexyl-2-(2,2-difluoroethyl)guanidine
CID 79727152
1-Cyclohexyl-2-(4,4,4-trifluorobutyl)guanidine
CID 79822882
2-Cyclohexyl-1-(4,4,4-trifluorobutan-2-yl)guanidine
CID 105936307
1-[2-[Cyclohexyl(methyl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472266
1-[2-[Cyclohexyl(methyl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472267
1-Cyclohexyl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 111546547
1-Cyclohexyl-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111546564
1-Cyclohexyl-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 111546565
1-Cyclohexyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111546658
1-Cyclohexyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 111546659

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-N'-[2-(propylamino)ethyl]methanimidamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-N'-[2-(propylamino)ethyl]methanimidamide (CID 143318235) is N-(4,4-difluorocyclohexyl)-N'-[2-(propylamino)ethyl]methanimidamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-N'-[2-(propylamino)ethyl]methanimidamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-N'-[2-(propylamino)ethyl]methanimidamide is CCCNCC/N=C/NC1CCC(F)(F)CC1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-N'-[2-(propylamino)ethyl]methanimidamide?
The InChIKey is IPCHRXOXRDTJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2N3/c1-2-7-15-8-9-16-10-17-11-3-5-12(13,14)6-4-11/h10-11,15H,2-9H2,1H3,(H,16,17).
What are the key properties of N-(4,4-difluorocyclohexyl)-N'-[2-(propylamino)ethyl]methanimidamide?
N-(4,4-difluorocyclohexyl)-N'-[2-(propylamino)ethyl]methanimidamide has a molecular weight of 247.33 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-N'-[2-(propylamino)ethyl]methanimidamide is sourced from PubChem (CID 143318235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).