N-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine

C14H21F4N3 — CID 115350857

IUPACN-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine
SMILESCN(C)CCN(C)C(CN)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H21F4N3/c1-20(2)4-5-21(3)13(9-19)10-6-11(14(16,17)18)8-12(15)7-10/h6-8,13H,4-5,9,19H2,1-3H3
InChIKeyGODCDFXQOZAMDT-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.34
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine

N-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine (PubChem CID 115350857) has the molecular formula C14H21F4N3 and a molecular weight of 307.34 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine
PubChem CID115350857
Molecular FormulaC14H21F4N3
Molecular Weight307.34 g/mol
Exact Mass307.17
IUPAC NameN-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine
SMILESCN(C)CCN(C)C(CN)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H21F4N3/c1-20(2)4-5-21(3)13(9-19)10-6-11(14(16,17)18)8-12(15)7-10/h6-8,13H,4-5,9,19H2,1-3H3
InChIKeyGODCDFXQOZAMDT-UHFFFAOYSA-N
XLogP2.34
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine (CID 115350857) is N-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine is CN(C)CCN(C)C(CN)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine?
The InChIKey is GODCDFXQOZAMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F4N3/c1-20(2)4-5-21(3)13(9-19)10-6-11(14(16,17)18)8-12(15)7-10/h6-8,13H,4-5,9,19H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine?
N-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine has a molecular weight of 307.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 115350857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).