N'-[(3,3-difluorocyclohexyl)methyl]-N,N'-diethylethane-1,2-diamine

C13H26F2N2 — CID 114224166

IUPACN'-[(3,3-difluorocyclohexyl)methyl]-N,N'-diethylethane-1,2-diamine
SMILESCCNCCN(CC)CC1CCCC(F)(F)C1
InChIInChI=1S/C13H26F2N2/c1-3-16-8-9-17(4-2)11-12-6-5-7-13(14,15)10-12/h12,16H,3-11H2,1-2H3
InChIKeyIWNNOCAVYJFYRB-UHFFFAOYSA-N
MW248.36 g/mol
LogP2.74
Rot. Bonds7

About N'-[(3,3-difluorocyclohexyl)methyl]-N,N'-diethylethane-1,2-diamine

N'-[(3,3-difluorocyclohexyl)methyl]-N,N'-diethylethane-1,2-diamine (PubChem CID 114224166) has the molecular formula C13H26F2N2 and a molecular weight of 248.36 g/mol. Its IUPAC name is N'-[(3,3-difluorocyclohexyl)methyl]-N,N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3,3-difluorocyclohexyl)methyl]-N,N'-diethylethane-1,2-diamine
PubChem CID114224166
Molecular FormulaC13H26F2N2
Molecular Weight248.36 g/mol
Exact Mass248.21
IUPAC NameN'-[(3,3-difluorocyclohexyl)methyl]-N,N'-diethylethane-1,2-diamine
SMILESCCNCCN(CC)CC1CCCC(F)(F)C1
InChIInChI=1S/C13H26F2N2/c1-3-16-8-9-17(4-2)11-12-6-5-7-13(14,15)10-12/h12,16H,3-11H2,1-2H3
InChIKeyIWNNOCAVYJFYRB-UHFFFAOYSA-N
XLogP2.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,3-difluorocyclohexyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 114223711
N'-(cyclobutylmethyl)-N,N'-diethylpropane-1,3-diamine
CID 107398006
N'-(cyclopropylmethyl)-N,N'-diethylbutane-1,4-diamine
CID 63939122
N-tert-butyl-N'-(cyclobutylmethyl)-N'-ethylethane-1,2-diamine
CID 107398077
2-[(3,3-difluorocyclohexyl)methylamino]-N,N-diethylacetamide
CID 114223910
N'-(cyclobutylmethyl)-N'-ethyl-N-(3-methoxypropyl)ethane-1,2-diamine
CID 107402185
propane;N,N',N'-triethylethane-1,2-diamine
CID 157059256
(3R)-1,1-difluoro-3-(2-methylpropyl)cyclohexane
CID 121406277
N'-(cyclobutylmethyl)-N-cyclohexyl-N'-ethylethane-1,2-diamine
CID 107402209
N'-(cyclohexylmethyl)-N,N,N'-triethylethane-1,2-diamine
CID 2058149
4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one
CID 114225545
N'-[(2,2-dimethylcyclopentyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine
CID 107178444

Frequently Asked Questions

What is the IUPAC name of N'-[(3,3-difluorocyclohexyl)methyl]-N,N'-diethylethane-1,2-diamine?
The IUPAC name of N'-[(3,3-difluorocyclohexyl)methyl]-N,N'-diethylethane-1,2-diamine (CID 114224166) is N'-[(3,3-difluorocyclohexyl)methyl]-N,N'-diethylethane-1,2-diamine.
What is the SMILES notation for N'-[(3,3-difluorocyclohexyl)methyl]-N,N'-diethylethane-1,2-diamine?
The canonical SMILES for N'-[(3,3-difluorocyclohexyl)methyl]-N,N'-diethylethane-1,2-diamine is CCNCCN(CC)CC1CCCC(F)(F)C1.
What is the InChIKey of N'-[(3,3-difluorocyclohexyl)methyl]-N,N'-diethylethane-1,2-diamine?
The InChIKey is IWNNOCAVYJFYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F2N2/c1-3-16-8-9-17(4-2)11-12-6-5-7-13(14,15)10-12/h12,16H,3-11H2,1-2H3.
What are the key properties of N'-[(3,3-difluorocyclohexyl)methyl]-N,N'-diethylethane-1,2-diamine?
N'-[(3,3-difluorocyclohexyl)methyl]-N,N'-diethylethane-1,2-diamine has a molecular weight of 248.36 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,3-difluorocyclohexyl)methyl]-N,N'-diethylethane-1,2-diamine is sourced from PubChem (CID 114224166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).