N,N-bis(2-methoxyethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine

C14H21F3N2O2 — CID 63052111

IUPACN,N-bis(2-methoxyethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine
SMILESCOCCN(CCOC)C(CN)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H21F3N2O2/c1-20-5-3-19(4-6-21-2)13(9-18)10-7-11(15)14(17)12(16)8-10/h7-8,13H,3-6,9,18H2,1-2H3
InChIKeySACVSTLQYKENTG-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.70
Rot. Bonds9

About N,N-bis(2-methoxyethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine

N,N-bis(2-methoxyethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine (PubChem CID 63052111) has the molecular formula C14H21F3N2O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is N,N-bis(2-methoxyethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N-bis(2-methoxyethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine
PubChem CID63052111
Molecular FormulaC14H21F3N2O2
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC NameN,N-bis(2-methoxyethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine
SMILESCOCCN(CCOC)C(CN)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H21F3N2O2/c1-20-5-3-19(4-6-21-2)13(9-18)10-7-11(15)14(17)12(16)8-10/h7-8,13H,3-6,9,18H2,1-2H3
InChIKeySACVSTLQYKENTG-UHFFFAOYSA-N
XLogP1.70
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine
CID 60893474
N-ethyl-1-(3-fluoro-4-methylphenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 63647577
N,N-bis(2-methoxyethyl)-1-(4-methylphenyl)ethane-1,2-diamine
CID 60709846
1-(4-fluoro-3-methylphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 62120803
1-(4-fluorophenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 54987179
1-(3,5-difluorophenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine
CID 106528598
2-methoxy-2-(3,4,5-trifluorophenyl)ethanamine
CID 66073215
1-(4-chloro-2-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 114842967
1-(2-fluorophenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 54986740
1-(3-cyclopropylphenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine
CID 79969343
1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 61427687
1-(3,5-difluorophenyl)-N-(2-ethoxyethyl)-N-ethylethane-1,2-diamine
CID 106528666

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methoxyethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine?
The IUPAC name of N,N-bis(2-methoxyethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine (CID 63052111) is N,N-bis(2-methoxyethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine.
What is the SMILES notation for N,N-bis(2-methoxyethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine?
The canonical SMILES for N,N-bis(2-methoxyethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine is COCCN(CCOC)C(CN)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N,N-bis(2-methoxyethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine?
The InChIKey is SACVSTLQYKENTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O2/c1-20-5-3-19(4-6-21-2)13(9-18)10-7-11(15)14(17)12(16)8-10/h7-8,13H,3-6,9,18H2,1-2H3.
What are the key properties of N,N-bis(2-methoxyethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine?
N,N-bis(2-methoxyethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine has a molecular weight of 306.33 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methoxyethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 63052111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).