N'-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine

C16H23F3N2 — CID 119108037

IUPACN'-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
SMILESC/C(=C\c1ccccc1)CNCCCN(C)CC(F)(F)F
InChIInChI=1S/C16H23F3N2/c1-14(11-15-7-4-3-5-8-15)12-20-9-6-10-21(2)13-16(17,18)19/h3-5,7-8,11,20H,6,9-10,12-13H2,1-2H3/b14-11+
InChIKeyAIIHJPLLBRQGER-SDNWHVSQSA-N
MW300.37 g/mol
LogP3.56
Rot. Bonds8

About N'-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine

N'-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine (PubChem CID 119108037) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is N'-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
PubChem CID119108037
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC NameN'-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
SMILESC/C(=C\c1ccccc1)CNCCCN(C)CC(F)(F)F
InChIInChI=1S/C16H23F3N2/c1-14(11-15-7-4-3-5-8-15)12-20-9-6-10-21(2)13-16(17,18)19/h3-5,7-8,11,20H,6,9-10,12-13H2,1-2H3/b14-11+
InChIKeyAIIHJPLLBRQGER-SDNWHVSQSA-N
XLogP3.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The IUPAC name of N'-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine (CID 119108037) is N'-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The canonical SMILES for N'-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine is C/C(=C\c1ccccc1)CNCCCN(C)CC(F)(F)F.
What is the InChIKey of N'-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The InChIKey is AIIHJPLLBRQGER-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-14(11-15-7-4-3-5-8-15)12-20-9-6-10-21(2)13-16(17,18)19/h3-5,7-8,11,20H,6,9-10,12-13H2,1-2H3/b14-11+.
What are the key properties of N'-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
N'-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine has a molecular weight of 300.37 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine is sourced from PubChem (CID 119108037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).