N-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

C13H17F3N2 — CID 114616278

IUPACN-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESC=C(C)CNC(CN)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2/c1-9(2)8-18-12(7-17)10-4-3-5-11(6-10)13(14,15)16/h3-6,12,18H,1,7-8,17H2,2H3
InChIKeyLZATUKCKOFZTSE-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.87
Rot. Bonds5

About N-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

N-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 114616278) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is N-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID114616278
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC NameN-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESC=C(C)CNC(CN)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2/c1-9(2)8-18-12(7-17)10-4-3-5-11(6-10)13(14,15)16/h3-6,12,18H,1,7-8,17H2,2H3
InChIKeyLZATUKCKOFZTSE-UHFFFAOYSA-N
XLogP2.87
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616318
N-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 65384986
3-methyl-N-propyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79178039
(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206817
2-amino-1-[3-(trifluoromethyl)phenyl]ethanol
CID 30514
2-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 20546638
1-amino-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]pentan-3-ol
CID 65190090
N-(2-bromophenyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 65383219
1-(2-chloro-6-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616201
(2R)-2-fluoro-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 97052338
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 124574091
2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine
CID 115900097

Frequently Asked Questions

What is the IUPAC name of N-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 114616278) is N-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is C=C(C)CNC(CN)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is LZATUKCKOFZTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-9(2)8-18-12(7-17)10-4-3-5-11(6-10)13(14,15)16/h3-6,12,18H,1,7-8,17H2,2H3.
What are the key properties of N-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
N-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 258.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 114616278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).