2,5-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]aniline

C16H17F3N2 — CID 59231559

IUPAC2,5-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]aniline
SMILESCc1cc(CNc2ccc(C(F)(F)F)cc2)c(C)cc1N
InChIInChI=1S/C16H17F3N2/c1-10-8-15(20)11(2)7-12(10)9-21-14-5-3-13(4-6-14)16(17,18)19/h3-8,21H,9,20H2,1-2H3
InChIKeyNPSWFPIMXILORL-UHFFFAOYSA-N
MW294.32 g/mol
LogP4.52
Rot. Bonds3

About 2,5-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]aniline

2,5-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]aniline (PubChem CID 59231559) has the molecular formula C16H17F3N2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 2,5-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]aniline.

Molecular Properties

Compound Name2,5-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]aniline
PubChem CID59231559
Molecular FormulaC16H17F3N2
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name2,5-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]aniline
SMILESCc1cc(CNc2ccc(C(F)(F)F)cc2)c(C)cc1N
InChIInChI=1S/C16H17F3N2/c1-10-8-15(20)11(2)7-12(10)9-21-14-5-3-13(4-6-14)16(17,18)19/h3-8,21H,9,20H2,1-2H3
InChIKeyNPSWFPIMXILORL-UHFFFAOYSA-N
XLogP4.52
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2,2,4,6,7-Pentamethyl-1,2-dihydroquinoline
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CID 23041743

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]aniline?
The IUPAC name of 2,5-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]aniline (CID 59231559) is 2,5-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]aniline.
What is the SMILES notation for 2,5-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]aniline?
The canonical SMILES for 2,5-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]aniline is Cc1cc(CNc2ccc(C(F)(F)F)cc2)c(C)cc1N.
What is the InChIKey of 2,5-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]aniline?
The InChIKey is NPSWFPIMXILORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2/c1-10-8-15(20)11(2)7-12(10)9-21-14-5-3-13(4-6-14)16(17,18)19/h3-8,21H,9,20H2,1-2H3.
What are the key properties of 2,5-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]aniline?
2,5-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]aniline has a molecular weight of 294.32 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]aniline is sourced from PubChem (CID 59231559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).