1-N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-2-N,2-N-diethylpropane-1,2-diamine

C13H22F2N2 — CID 173219290

IUPAC1-N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-2-N,2-N-diethylpropane-1,2-diamine
SMILESCCN(CC)C(C)CNC1(F)C=CC(F)=CC1
InChIInChI=1S/C13H22F2N2/c1-4-17(5-2)11(3)10-16-13(15)8-6-12(14)7-9-13/h6-8,11,16H,4-5,9-10H2,1-3H3
InChIKeyWYANYQCPTKVQEJ-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.79
Rot. Bonds6

About 1-N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-2-N,2-N-diethylpropane-1,2-diamine

1-N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-2-N,2-N-diethylpropane-1,2-diamine (PubChem CID 173219290) has the molecular formula C13H22F2N2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-2-N,2-N-diethylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-2-N,2-N-diethylpropane-1,2-diamine
PubChem CID173219290
Molecular FormulaC13H22F2N2
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name1-N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-2-N,2-N-diethylpropane-1,2-diamine
SMILESCCN(CC)C(C)CNC1(F)C=CC(F)=CC1
InChIInChI=1S/C13H22F2N2/c1-4-17(5-2)11(3)10-16-13(15)8-6-12(14)7-9-13/h6-8,11,16H,4-5,9-10H2,1-3H3
InChIKeyWYANYQCPTKVQEJ-UHFFFAOYSA-N
XLogP2.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(6-Fluorocyclohexa-2,4-dien-1-yl)piperazine
CID 67558052
1-(1-Fluorocyclohexa-2,4-dien-1-yl)piperazine
CID 70542288
1-[(2Z)-2-ethenyl-5-methyl-3-(trifluoromethyl)hexa-2,4-dienyl]-3-methylpiperazine
CID 88878018
N-ethyl-3,4-difluorocyclohexa-2,4-dien-1-amine
CID 90048424
6-(4-Ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine
CID 118296270
5,6-difluoro-N-methylcyclohexa-2,4-dien-1-amine
CID 118423018
1-(2-Fluoronona-3,6-dien-5-yl)piperazine
CID 123142512
N'-(3-fluorocyclohexa-2,4-dien-1-yl)-2-methylpropane-1,3-diamine
CID 123514156
N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine
CID 129289920
(2S,4Z,6Z)-1-(3,3-difluoropyrrolidin-1-yl)-N-methyl-3-methylideneocta-4,6-dien-2-amine
CID 132122123
(2R,5S)-1-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-2,5-dimethylpiperazine
CID 141346483
N-ethyl-2,4-difluorocyclohexa-2,4-dien-1-amine
CID 141791245

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-2-N,2-N-diethylpropane-1,2-diamine?
The IUPAC name of 1-N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-2-N,2-N-diethylpropane-1,2-diamine (CID 173219290) is 1-N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-2-N,2-N-diethylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-2-N,2-N-diethylpropane-1,2-diamine?
The canonical SMILES for 1-N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-2-N,2-N-diethylpropane-1,2-diamine is CCN(CC)C(C)CNC1(F)C=CC(F)=CC1.
What is the InChIKey of 1-N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-2-N,2-N-diethylpropane-1,2-diamine?
The InChIKey is WYANYQCPTKVQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2/c1-4-17(5-2)11(3)10-16-13(15)8-6-12(14)7-9-13/h6-8,11,16H,4-5,9-10H2,1-3H3.
What are the key properties of 1-N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-2-N,2-N-diethylpropane-1,2-diamine?
1-N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-2-N,2-N-diethylpropane-1,2-diamine has a molecular weight of 244.33 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-2-N,2-N-diethylpropane-1,2-diamine is sourced from PubChem (CID 173219290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).