N'-ethyl-N'-[2-(trifluoromethyl)phenyl]propane-1,3-diamine

C12H17F3N2 — CID 62313462

IUPACN'-ethyl-N'-[2-(trifluoromethyl)phenyl]propane-1,3-diamine
SMILESCCN(CCCN)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H17F3N2/c1-2-17(9-5-8-16)11-7-4-3-6-10(11)12(13,14)15/h3-4,6-7H,2,5,8-9,16H2,1H3
InChIKeyRQSJEDGUEWASHW-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.88
Rot. Bonds5

About N'-ethyl-N'-[2-(trifluoromethyl)phenyl]propane-1,3-diamine

N'-ethyl-N'-[2-(trifluoromethyl)phenyl]propane-1,3-diamine (PubChem CID 62313462) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is N'-ethyl-N'-[2-(trifluoromethyl)phenyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-[2-(trifluoromethyl)phenyl]propane-1,3-diamine
PubChem CID62313462
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC NameN'-ethyl-N'-[2-(trifluoromethyl)phenyl]propane-1,3-diamine
SMILESCCN(CCCN)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H17F3N2/c1-2-17(9-5-8-16)11-7-4-3-6-10(11)12(13,14)15/h3-4,6-7H,2,5,8-9,16H2,1H3
InChIKeyRQSJEDGUEWASHW-UHFFFAOYSA-N
XLogP2.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-[2-(trifluoromethyl)phenyl]propane-1,3-diamine?
The IUPAC name of N'-ethyl-N'-[2-(trifluoromethyl)phenyl]propane-1,3-diamine (CID 62313462) is N'-ethyl-N'-[2-(trifluoromethyl)phenyl]propane-1,3-diamine.
What is the SMILES notation for N'-ethyl-N'-[2-(trifluoromethyl)phenyl]propane-1,3-diamine?
The canonical SMILES for N'-ethyl-N'-[2-(trifluoromethyl)phenyl]propane-1,3-diamine is CCN(CCCN)c1ccccc1C(F)(F)F.
What is the InChIKey of N'-ethyl-N'-[2-(trifluoromethyl)phenyl]propane-1,3-diamine?
The InChIKey is RQSJEDGUEWASHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-2-17(9-5-8-16)11-7-4-3-6-10(11)12(13,14)15/h3-4,6-7H,2,5,8-9,16H2,1H3.
What are the key properties of N'-ethyl-N'-[2-(trifluoromethyl)phenyl]propane-1,3-diamine?
N'-ethyl-N'-[2-(trifluoromethyl)phenyl]propane-1,3-diamine has a molecular weight of 246.28 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-[2-(trifluoromethyl)phenyl]propane-1,3-diamine is sourced from PubChem (CID 62313462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).