N,N-diethyl-1-(2,4,5-trifluorophenyl)ethane-1,2-diamine

C12H17F3N2 — CID 114058018

IUPACN,N-diethyl-1-(2,4,5-trifluorophenyl)ethane-1,2-diamine
SMILESCCN(CC)C(CN)c1cc(F)c(F)cc1F
InChIInChI=1S/C12H17F3N2/c1-3-17(4-2)12(7-16)8-5-10(14)11(15)6-9(8)13/h5-6,12H,3-4,7,16H2,1-2H3
InChIKeyDOTWAMWBPITRLE-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.45
Rot. Bonds5

About N,N-diethyl-1-(2,4,5-trifluorophenyl)ethane-1,2-diamine

N,N-diethyl-1-(2,4,5-trifluorophenyl)ethane-1,2-diamine (PubChem CID 114058018) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is N,N-diethyl-1-(2,4,5-trifluorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N-diethyl-1-(2,4,5-trifluorophenyl)ethane-1,2-diamine
PubChem CID114058018
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC NameN,N-diethyl-1-(2,4,5-trifluorophenyl)ethane-1,2-diamine
SMILESCCN(CC)C(CN)c1cc(F)c(F)cc1F
InChIInChI=1S/C12H17F3N2/c1-3-17(4-2)12(7-16)8-5-10(14)11(15)6-9(8)13/h5-6,12H,3-4,7,16H2,1-2H3
InChIKeyDOTWAMWBPITRLE-UHFFFAOYSA-N
XLogP2.45
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine
CID 63472138
1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 43273506
1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine
CID 81145758
N-benzyl-1-(5-bromo-2-fluorophenyl)-N-ethylethane-1,2-diamine
CID 43126076
(1R)-N,N-diethyl-1-(2-methylphenyl)ethane-1,2-diamine
CID 93489617
(1S)-N,N-diethyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 30115269
1-(5-chloro-2-fluorophenyl)-N,N-bis(2-methylpropyl)ethane-1,2-diamine
CID 114842934
1-(2-bromo-5-fluorophenyl)-N-ethyl-N-propylethane-1,2-diamine
CID 114077689
N'-[2-amino-1-(2-fluorophenyl)ethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102991464
N-ethyl-1-(4-fluoro-2-methylphenyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 62134123
(1R)-1-(2,4-dimethoxyphenyl)-N,N-diethylethane-1,2-diamine
CID 93489442
1-(2,5-dimethoxyphenyl)-N,N-diethylethane-1,2-diamine
CID 16642878

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-(2,4,5-trifluorophenyl)ethane-1,2-diamine?
The IUPAC name of N,N-diethyl-1-(2,4,5-trifluorophenyl)ethane-1,2-diamine (CID 114058018) is N,N-diethyl-1-(2,4,5-trifluorophenyl)ethane-1,2-diamine.
What is the SMILES notation for N,N-diethyl-1-(2,4,5-trifluorophenyl)ethane-1,2-diamine?
The canonical SMILES for N,N-diethyl-1-(2,4,5-trifluorophenyl)ethane-1,2-diamine is CCN(CC)C(CN)c1cc(F)c(F)cc1F.
What is the InChIKey of N,N-diethyl-1-(2,4,5-trifluorophenyl)ethane-1,2-diamine?
The InChIKey is DOTWAMWBPITRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-3-17(4-2)12(7-16)8-5-10(14)11(15)6-9(8)13/h5-6,12H,3-4,7,16H2,1-2H3.
What are the key properties of N,N-diethyl-1-(2,4,5-trifluorophenyl)ethane-1,2-diamine?
N,N-diethyl-1-(2,4,5-trifluorophenyl)ethane-1,2-diamine has a molecular weight of 246.28 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-(2,4,5-trifluorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 114058018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).