N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine

C12H17F3N2 — CID 62648258

IUPACN',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine
SMILESCN(C)CCCNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H17F3N2/c1-17(2)9-3-8-16-11-6-4-10(5-7-11)12(13,14)15/h4-7,16H,3,8-9H2,1-2H3
InChIKeyWLGXJAIIFYWOJM-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.07
Rot. Bonds5

About N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine

N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine (PubChem CID 62648258) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine
PubChem CID62648258
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC NameN',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine
SMILESCN(C)CCCNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H17F3N2/c1-17(2)9-3-8-16-11-6-4-10(5-7-11)12(13,14)15/h4-7,16H,3,8-9H2,1-2H3
InChIKeyWLGXJAIIFYWOJM-UHFFFAOYSA-N
XLogP3.07
TPSA15.27 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 ≤ 53.07
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

1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 115511456
N-decyl-4-(trifluoromethyl)aniline
CID 63488784
N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 114525043
4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide
CID 112981608
N-[3-ethyl-5-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 71073177
N-(4-chlorobutyl)-4-(trifluoromethyl)aniline
CID 46941334
2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109325516
N-(3-ethoxypropyl)-4-(trifluoromethyl)aniline
CID 62648259
N-(4-chloropentyl)-4-(trifluoromethyl)aniline
CID 106124677
4-[4-(trifluoromethyl)anilino]butanenitrile
CID 28575681
4-[3-(dimethylamino)propylamino]benzenesulfonamide
CID 23290121

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine (CID 62648258) is N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine is CN(C)CCCNc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine?
The InChIKey is WLGXJAIIFYWOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-17(2)9-3-8-16-11-6-4-10(5-7-11)12(13,14)15/h4-7,16H,3,8-9H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine?
N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine has a molecular weight of 246.28 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine is sourced from PubChem (CID 62648258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).