2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine

C13H11F3N2 — CID 62816588

IUPAC2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine
SMILESCc1cc(Nc2cc(F)c(F)cc2F)ccc1N
InChIInChI=1S/C13H11F3N2/c1-7-4-8(2-3-12(7)17)18-13-6-10(15)9(14)5-11(13)16/h2-6,18H,17H2,1H3
InChIKeyYTEUVHDHWLTCAU-UHFFFAOYSA-N
MW252.24 g/mol
LogP3.74
Rot. Bonds2

About 2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine

2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine (PubChem CID 62816588) has the molecular formula C13H11F3N2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine
PubChem CID62816588
Molecular FormulaC13H11F3N2
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine
SMILESCc1cc(Nc2cc(F)c(F)cc2F)ccc1N
InChIInChI=1S/C13H11F3N2/c1-7-4-8(2-3-12(7)17)18-13-6-10(15)9(14)5-11(13)16/h2-6,18H,17H2,1H3
InChIKeyYTEUVHDHWLTCAU-UHFFFAOYSA-N
XLogP3.74
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine?
The IUPAC name of 2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine (CID 62816588) is 2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine.
What is the SMILES notation for 2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine?
The canonical SMILES for 2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine is Cc1cc(Nc2cc(F)c(F)cc2F)ccc1N.
What is the InChIKey of 2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine?
The InChIKey is YTEUVHDHWLTCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2/c1-7-4-8(2-3-12(7)17)18-13-6-10(15)9(14)5-11(13)16/h2-6,18H,17H2,1H3.
What are the key properties of 2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine?
2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine has a molecular weight of 252.24 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine is sourced from PubChem (CID 62816588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).