N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

C17H19F3N2 — CID 54809449

IUPACN'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCc1cccc(NCCNc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C17H19F3N2/c1-12-5-3-8-16(13(12)2)22-10-9-21-15-7-4-6-14(11-15)17(18,19)20/h3-8,11,21-22H,9-10H2,1-2H3
InChIKeyDCEGIWJKCNIZCH-UHFFFAOYSA-N
MW308.35 g/mol
LogP4.85
Rot. Bonds5

About N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 54809449) has the molecular formula C17H19F3N2 and a molecular weight of 308.35 g/mol. Its IUPAC name is N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID54809449
Molecular FormulaC17H19F3N2
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC NameN'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCc1cccc(NCCNc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C17H19F3N2/c1-12-5-3-8-16(13(12)2)22-10-9-21-15-7-4-6-14(11-15)17(18,19)20/h3-8,11,21-22H,9-10H2,1-2H3
InChIKeyDCEGIWJKCNIZCH-UHFFFAOYSA-N
XLogP4.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108968157
3-[[2-(2,3-dimethylanilino)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54815970
N'-(2,3-dimethylphenyl)-N-(4-fluorophenyl)ethane-1,2-diamine
CID 54805514
N-(4-fluorophenyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54806053
1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea
CID 8625972
N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 94261042
N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54807366
N-(2,3-dimethylphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 54809532
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-(2,3-dimethylphenyl)-3-(trifluoromethyl)benzamide
CID 850563
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 54809449) is N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is Cc1cccc(NCCNc2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is DCEGIWJKCNIZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2/c1-12-5-3-8-16(13(12)2)22-10-9-21-15-7-4-6-14(11-15)17(18,19)20/h3-8,11,21-22H,9-10H2,1-2H3.
What are the key properties of N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 308.35 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 54809449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).