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

C16H25F3N2 — CID 43106993

IUPACN',N'-diethyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine
SMILESCCN(CC)CCCNC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H25F3N2/c1-4-21(5-2)12-8-11-20-13(3)14-9-6-7-10-15(14)16(17,18)19/h6-7,9-10,13,20H,4-5,8,11-12H2,1-3H3
InChIKeyIWFYDYZGFWLNDH-UHFFFAOYSA-N
MW302.38 g/mol
LogP4.09
Rot. Bonds8

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

N',N'-diethyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine (PubChem CID 43106993) has the molecular formula C16H25F3N2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N',N'-diethyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine
PubChem CID43106993
Molecular FormulaC16H25F3N2
Molecular Weight302.38 g/mol
Exact Mass302.20
IUPAC NameN',N'-diethyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine
SMILESCCN(CC)CCCNC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H25F3N2/c1-4-21(5-2)12-8-11-20-13(3)14-9-6-7-10-15(14)16(17,18)19/h6-7,9-10,13,20H,4-5,8,11-12H2,1-3H3
InChIKeyIWFYDYZGFWLNDH-UHFFFAOYSA-N
XLogP4.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.09
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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Related Compounds

4-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]pentan-1-amine
CID 63452516
N',N'-diethyl-N-(1-naphthalen-1-ylethyl)propane-1,3-diamine
CID 43102399
N-(2-ethylsulfonylethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 75427916
N',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine
CID 43147574
N-(2-methylsulfonylethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 54931550
2-methyl-N-[2-[1-[2-(trifluoromethyl)phenyl]ethylamino]ethyl]propanamide
CID 43111148
2-[1-[2-(diethylamino)ethylamino]ethyl]phenol
CID 43194012
N',N'-diethyl-N-[1-(2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 43194008
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 103907015
2-[1-[2-(trifluoromethyl)phenyl]ethylamino]acetamide
CID 16771420
N-[1-(2-ethoxyphenyl)ethyl]-N',N'-diethylethane-1,2-diamine
CID 43194057
N-[(1-methylcyclopropyl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 113348726

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine (CID 43106993) is N',N'-diethyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine is CCN(CC)CCCNC(C)c1ccccc1C(F)(F)F.
What is the InChIKey of N',N'-diethyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine?
The InChIKey is IWFYDYZGFWLNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2/c1-4-21(5-2)12-8-11-20-13(3)14-9-6-7-10-15(14)16(17,18)19/h6-7,9-10,13,20H,4-5,8,11-12H2,1-3H3.
What are the key properties of N',N'-diethyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine?
N',N'-diethyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine has a molecular weight of 302.38 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine is sourced from PubChem (CID 43106993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).