N',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine

C13H19F3N2 — CID 79087025

IUPACN',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine
SMILESCCN(CC)CCC(N)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H19F3N2/c1-3-18(4-2)8-7-11(17)9-5-6-10(14)13(16)12(9)15/h5-6,11H,3-4,7-8,17H2,1-2H3
InChIKeyRQUGSRSIGCFVKH-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.84
Rot. Bonds6

About N',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine

N',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine (PubChem CID 79087025) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine
PubChem CID79087025
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC NameN',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine
SMILESCCN(CC)CCC(N)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H19F3N2/c1-3-18(4-2)8-7-11(17)9-5-6-10(14)13(16)12(9)15/h5-6,11H,3-4,7-8,17H2,1-2H3
InChIKeyRQUGSRSIGCFVKH-UHFFFAOYSA-N
XLogP2.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-3-hydrazinyl-3-(2,3,4-trifluorophenyl)propan-1-amine
CID 105243943
N',N'-diethyl-1-(2-fluoro-5-methylphenyl)propane-1,3-diamine
CID 79086739
2-[[3-amino-3-(2,3-difluorophenyl)propyl]-ethylamino]ethanol
CID 114059481
(1R)-1-(2,3,4-trifluorophenyl)pentan-1-amine;hydrochloride
CID 171205782
N',N'-diethyl-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine
CID 103395679
1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine
CID 79086921
(1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride
CID 171225366
5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine
CID 105028635
(1S)-1-(4-chlorophenyl)-N',N'-diethylpropane-1,3-diamine
CID 28814207
2-(4-ethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 115803114
1-(2,3,4-trifluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine
CID 105146531
(1R)-1-(2,3-difluoro-4-methylphenyl)propane-1,3-diamine
CID 131057437

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine (CID 79087025) is N',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine is CCN(CC)CCC(N)c1ccc(F)c(F)c1F.
What is the InChIKey of N',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine?
The InChIKey is RQUGSRSIGCFVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2/c1-3-18(4-2)8-7-11(17)9-5-6-10(14)13(16)12(9)15/h5-6,11H,3-4,7-8,17H2,1-2H3.
What are the key properties of N',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine?
N',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine has a molecular weight of 260.30 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine is sourced from PubChem (CID 79087025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).