3-methyl-5-(3,4,5-trifluorophenyl)aniline

C13H10F3N — CID 107579493

IUPAC3-methyl-5-(3,4,5-trifluorophenyl)aniline
SMILESCc1cc(N)cc(-c2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C13H10F3N/c1-7-2-8(4-10(17)3-7)9-5-11(14)13(16)12(15)6-9/h2-6H,17H2,1H3
InChIKeyQSYAPJNZYWDYKV-UHFFFAOYSA-N
MW237.22 g/mol
LogP3.66
Rot. Bonds1

About 3-methyl-5-(3,4,5-trifluorophenyl)aniline

3-methyl-5-(3,4,5-trifluorophenyl)aniline (PubChem CID 107579493) has the molecular formula C13H10F3N and a molecular weight of 237.22 g/mol. Its IUPAC name is 3-methyl-5-(3,4,5-trifluorophenyl)aniline.

Molecular Properties

Compound Name3-methyl-5-(3,4,5-trifluorophenyl)aniline
PubChem CID107579493
Molecular FormulaC13H10F3N
Molecular Weight237.22 g/mol
Exact Mass237.08
IUPAC Name3-methyl-5-(3,4,5-trifluorophenyl)aniline
SMILESCc1cc(N)cc(-c2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C13H10F3N/c1-7-2-8(4-10(17)3-7)9-5-11(14)13(16)12(15)6-9/h2-6H,17H2,1H3
InChIKeyQSYAPJNZYWDYKV-UHFFFAOYSA-N
XLogP3.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3,4,5-trifluorophenyl)aniline?
The IUPAC name of 3-methyl-5-(3,4,5-trifluorophenyl)aniline (CID 107579493) is 3-methyl-5-(3,4,5-trifluorophenyl)aniline.
What is the SMILES notation for 3-methyl-5-(3,4,5-trifluorophenyl)aniline?
The canonical SMILES for 3-methyl-5-(3,4,5-trifluorophenyl)aniline is Cc1cc(N)cc(-c2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of 3-methyl-5-(3,4,5-trifluorophenyl)aniline?
The InChIKey is QSYAPJNZYWDYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N/c1-7-2-8(4-10(17)3-7)9-5-11(14)13(16)12(15)6-9/h2-6H,17H2,1H3.
What are the key properties of 3-methyl-5-(3,4,5-trifluorophenyl)aniline?
3-methyl-5-(3,4,5-trifluorophenyl)aniline has a molecular weight of 237.22 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3,4,5-trifluorophenyl)aniline is sourced from PubChem (CID 107579493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).