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

C14H28F2N2 — CID 114223711

IUPACN-[(3,3-difluorocyclohexyl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCC1CCCC(F)(F)C1
InChIInChI=1S/C14H28F2N2/c1-3-18(4-2)10-6-9-17-12-13-7-5-8-14(15,16)11-13/h13,17H,3-12H2,1-2H3
InChIKeyWYGCEJUWPHCLQU-UHFFFAOYSA-N
MW262.39 g/mol
LogP3.13
Rot. Bonds8

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

N-[(3,3-difluorocyclohexyl)methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 114223711) has the molecular formula C14H28F2N2 and a molecular weight of 262.39 g/mol. Its IUPAC name is N-[(3,3-difluorocyclohexyl)methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3,3-difluorocyclohexyl)methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID114223711
Molecular FormulaC14H28F2N2
Molecular Weight262.39 g/mol
Exact Mass262.22
IUPAC NameN-[(3,3-difluorocyclohexyl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCC1CCCC(F)(F)C1
InChIInChI=1S/C14H28F2N2/c1-3-18(4-2)10-6-9-17-12-13-7-5-8-14(15,16)11-13/h13,17H,3-12H2,1-2H3
InChIKeyWYGCEJUWPHCLQU-UHFFFAOYSA-N
XLogP3.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.13
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-(cyclohexylmethyl)-N',N'-diethylpropane-1,3-diamine
CID 17215343
N'-[(3,3-difluorocyclohexyl)methyl]-N,N'-diethylethane-1,2-diamine
CID 114224166
2-[(3,3-difluorocyclohexyl)methylamino]-N,N-diethylacetamide
CID 114223910
N-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine
CID 83960498
N',N'-diethyl-N-[(1-methylpiperidin-3-yl)methyl]propane-1,3-diamine
CID 55099792
N',N'-diethyl-N-(piperidin-4-ylmethyl)propane-1,3-diamine
CID 79698915
N-[(2,2-dimethylcyclopropyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 107001512
3-[[(3,3-difluorocyclohexyl)methylamino]methyl]cyclopentan-1-ol
CID 114224003
5-[(3,3-difluorocyclohexyl)methylamino]-4,4-dimethylpentan-1-ol
CID 114224006
N-[(3,3-difluorocyclohexyl)methyl]-1-(oxan-4-yl)methanamine
CID 114223826
2-[(3,3-difluorocyclohexyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 114223959
N'-(cyclobutylmethyl)-N,N'-diethylpropane-1,3-diamine
CID 107398006

Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclohexyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[(3,3-difluorocyclohexyl)methyl]-N',N'-diethylpropane-1,3-diamine (CID 114223711) is N-[(3,3-difluorocyclohexyl)methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[(3,3-difluorocyclohexyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[(3,3-difluorocyclohexyl)methyl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNCC1CCCC(F)(F)C1.
What is the InChIKey of N-[(3,3-difluorocyclohexyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is WYGCEJUWPHCLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F2N2/c1-3-18(4-2)10-6-9-17-12-13-7-5-8-14(15,16)11-13/h13,17H,3-12H2,1-2H3.
What are the key properties of N-[(3,3-difluorocyclohexyl)methyl]-N',N'-diethylpropane-1,3-diamine?
N-[(3,3-difluorocyclohexyl)methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 262.39 g/mol, XLogP of 3.13, 8 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'-diethylpropane-1,3-diamine is sourced from PubChem (CID 114223711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).