N-(2-methylprop-2-enyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine

C13H17F3N2O — CID 114615991

IUPACN-(2-methylprop-2-enyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
SMILESC=C(C)CNC(CN)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O/c1-9(2)8-18-12(7-17)10-3-5-11(6-4-10)19-13(14,15)16/h3-6,12,18H,1,7-8,17H2,2H3
InChIKeyHYNWFPCPOXIPRV-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.75
Rot. Bonds6

About N-(2-methylprop-2-enyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine

N-(2-methylprop-2-enyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine (PubChem CID 114615991) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is N-(2-methylprop-2-enyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-methylprop-2-enyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
PubChem CID114615991
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC NameN-(2-methylprop-2-enyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
SMILESC=C(C)CNC(CN)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O/c1-9(2)8-18-12(7-17)10-3-5-11(6-4-10)19-13(14,15)16/h3-6,12,18H,1,7-8,17H2,2H3
InChIKeyHYNWFPCPOXIPRV-UHFFFAOYSA-N
XLogP2.75
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-1-[4-(trifluoromethoxy)phenyl]but-3-enyl]hydrazine
CID 105319572
N-[2-(dimethylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 65386080
N-ethyl-4-methyl-1-[4-(trifluoromethoxy)phenyl]pent-4-en-1-amine
CID 105039774
N-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 114616278
2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 105005386
N-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 65379559
2-amino-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 43209057
N-ethyl-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 114980102
N-(2-methylprop-2-enyl)-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 114616293
N-cyclopentyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 65385001
2-(2,2,2-trifluoroethylamino)-2-[4-(trifluoromethoxy)phenyl]ethanol
CID 61047319
(1R)-N-methyl-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 141191403

Frequently Asked Questions

What is the IUPAC name of N-(2-methylprop-2-enyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The IUPAC name of N-(2-methylprop-2-enyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine (CID 114615991) is N-(2-methylprop-2-enyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-(2-methylprop-2-enyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-(2-methylprop-2-enyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine is C=C(C)CNC(CN)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(2-methylprop-2-enyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The InChIKey is HYNWFPCPOXIPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-9(2)8-18-12(7-17)10-3-5-11(6-4-10)19-13(14,15)16/h3-6,12,18H,1,7-8,17H2,2H3.
What are the key properties of N-(2-methylprop-2-enyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
N-(2-methylprop-2-enyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine has a molecular weight of 274.29 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylprop-2-enyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 114615991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).