2-N-[[4-(dimethylamino)phenyl]methyl]-4-(trifluoromethyl)benzene-1,2-diamine

C16H18F3N3 — CID 139917499

IUPAC2-N-[[4-(dimethylamino)phenyl]methyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCN(C)c1ccc(CNc2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C16H18F3N3/c1-22(2)13-6-3-11(4-7-13)10-21-15-9-12(16(17,18)19)5-8-14(15)20/h3-9,21H,10,20H2,1-2H3
InChIKeyCOIZQASAXLZSPB-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.97
Rot. Bonds4

About 2-N-[[4-(dimethylamino)phenyl]methyl]-4-(trifluoromethyl)benzene-1,2-diamine

2-N-[[4-(dimethylamino)phenyl]methyl]-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 139917499) has the molecular formula C16H18F3N3 and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-N-[[4-(dimethylamino)phenyl]methyl]-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[[4-(dimethylamino)phenyl]methyl]-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID139917499
Molecular FormulaC16H18F3N3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Name2-N-[[4-(dimethylamino)phenyl]methyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCN(C)c1ccc(CNc2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C16H18F3N3/c1-22(2)13-6-3-11(4-7-13)10-21-15-9-12(16(17,18)19)5-8-14(15)20/h3-9,21H,10,20H2,1-2H3
InChIKeyCOIZQASAXLZSPB-UHFFFAOYSA-N
XLogP3.97
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(dimethylamino)phenyl]methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 2-N-[[4-(dimethylamino)phenyl]methyl]-4-(trifluoromethyl)benzene-1,2-diamine (CID 139917499) is 2-N-[[4-(dimethylamino)phenyl]methyl]-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-[[4-(dimethylamino)phenyl]methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 2-N-[[4-(dimethylamino)phenyl]methyl]-4-(trifluoromethyl)benzene-1,2-diamine is CN(C)c1ccc(CNc2cc(C(F)(F)F)ccc2N)cc1.
What is the InChIKey of 2-N-[[4-(dimethylamino)phenyl]methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is COIZQASAXLZSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3/c1-22(2)13-6-3-11(4-7-13)10-21-15-9-12(16(17,18)19)5-8-14(15)20/h3-9,21H,10,20H2,1-2H3.
What are the key properties of 2-N-[[4-(dimethylamino)phenyl]methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
2-N-[[4-(dimethylamino)phenyl]methyl]-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 309.34 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(dimethylamino)phenyl]methyl]-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 139917499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).