1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine

C13H20F2N2 — CID 79086921

IUPAC1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCC(N)c1ccc(F)c(F)c1
InChIInChI=1S/C13H20F2N2/c1-3-17(4-2)8-7-13(16)10-5-6-11(14)12(15)9-10/h5-6,9,13H,3-4,7-8,16H2,1-2H3
InChIKeyYWGDGAMSZSUZCL-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.70
Rot. Bonds6

About 1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine

1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine (PubChem CID 79086921) has the molecular formula C13H20F2N2 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine
PubChem CID79086921
Molecular FormulaC13H20F2N2
Molecular Weight242.31 g/mol
Exact Mass242.16
IUPAC Name1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCC(N)c1ccc(F)c(F)c1
InChIInChI=1S/C13H20F2N2/c1-3-17(4-2)8-7-13(16)10-5-6-11(14)12(15)9-10/h5-6,9,13H,3-4,7-8,16H2,1-2H3
InChIKeyYWGDGAMSZSUZCL-UHFFFAOYSA-N
XLogP2.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(4-chlorophenyl)-N',N'-diethylpropane-1,3-diamine
CID 28814207
1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride
CID 86262840
N',N'-diethyl-1-(4-methylphenyl)propane-1,3-diamine
CID 62619570
1-(3,4-difluorophenyl)-4-methylpentan-1-amine
CID 43210140
N',N'-diethyl-1-(2-fluoro-5-methylphenyl)propane-1,3-diamine
CID 79086739
1-(3,4-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 79093220
N',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine
CID 79087025
(1R)-1-(3,4-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171210029
(3S)-3-amino-3-(3,4-difluorophenyl)propan-1-ol;hydrochloride
CID 171229659
1-(3,4-difluorophenyl)-4-methoxybutan-1-amine
CID 62600679
5-amino-5-(3,4-difluorophenyl)pentan-1-ol
CID 82367220
N',N'-diethyl-1-(3-methoxyphenyl)propane-1,3-diamine
CID 79087795

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of 1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine (CID 79086921) is 1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCC(N)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine?
The InChIKey is YWGDGAMSZSUZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2/c1-3-17(4-2)8-7-13(16)10-5-6-11(14)12(15)9-10/h5-6,9,13H,3-4,7-8,16H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine?
1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine has a molecular weight of 242.31 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 79086921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).