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

C13H17F3N2 — CID 114616293

IUPACN-(2-methylprop-2-enyl)-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESC=C(C)CNC(CN)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H17F3N2/c1-9(2)8-18-12(7-17)10-5-3-4-6-11(10)13(14,15)16/h3-6,12,18H,1,7-8,17H2,2H3
InChIKeyVESCFTDLVAXUJH-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.87
Rot. Bonds5

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

N-(2-methylprop-2-enyl)-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 114616293) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is N-(2-methylprop-2-enyl)-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-methylprop-2-enyl)-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID114616293
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC NameN-(2-methylprop-2-enyl)-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESC=C(C)CNC(CN)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H17F3N2/c1-9(2)8-18-12(7-17)10-5-3-4-6-11(10)13(14,15)16/h3-6,12,18H,1,7-8,17H2,2H3
InChIKeyVESCFTDLVAXUJH-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

3-[[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]amino]propan-1-ol
CID 65378871
(1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171226257
(1R)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206682
N-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 114616278
N-(2-methylprop-2-enyl)-1-quinolin-8-ylethane-1,2-diamine
CID 114616018
(1S)-2-amino-1-[2-(trifluoromethyl)phenyl]ethanol
CID 40787149
1-(4-methoxynaphthalen-1-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616035
1-(3-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616318
N,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]butan-1-amine
CID 63890866
N-cyclohexyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 65384743
N-piperidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 83012265
(2S)-2-amino-2-[2-(trifluoromethyl)phenyl]ethanol
CID 66514163

Frequently Asked Questions

What is the IUPAC name of N-(2-methylprop-2-enyl)-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N-(2-methylprop-2-enyl)-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 114616293) is N-(2-methylprop-2-enyl)-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-(2-methylprop-2-enyl)-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-(2-methylprop-2-enyl)-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine is C=C(C)CNC(CN)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(2-methylprop-2-enyl)-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is VESCFTDLVAXUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-9(2)8-18-12(7-17)10-5-3-4-6-11(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-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine?
N-(2-methylprop-2-enyl)-1-[2-(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-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 114616293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).