4-methylaniline;trihydrofluoride

C7H12F3N — CID 70169513

IUPAC4-methylaniline;trihydrofluoride
SMILESCc1ccc(N)cc1.F.F.F
InChIInChI=1S/C7H9N.3FH/c1-6-2-4-7(8)5-3-6;;;/h2-5H,8H2,1H3;3*1H
InChIKeyPAOIOGYARFUGNF-UHFFFAOYSA-N
MW167.17 g/mol
LogP2.03
Rot. Bonds

About 4-methylaniline;trihydrofluoride

4-methylaniline;trihydrofluoride (PubChem CID 70169513) has the molecular formula C7H12F3N and a molecular weight of 167.17 g/mol. Its IUPAC name is 4-methylaniline;trihydrofluoride.

Molecular Properties

Compound Name4-methylaniline;trihydrofluoride
PubChem CID70169513
Molecular FormulaC7H12F3N
Molecular Weight167.17 g/mol
Exact Mass167.09
IUPAC Name4-methylaniline;trihydrofluoride
SMILESCc1ccc(N)cc1.F.F.F
InChIInChI=1S/C7H9N.3FH/c1-6-2-4-7(8)5-3-6;;;/h2-5H,8H2,1H3;3*1H
InChIKeyPAOIOGYARFUGNF-UHFFFAOYSA-N
XLogP2.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylaniline;trihydrofluoride?
The IUPAC name of 4-methylaniline;trihydrofluoride (CID 70169513) is 4-methylaniline;trihydrofluoride.
What is the SMILES notation for 4-methylaniline;trihydrofluoride?
The canonical SMILES for 4-methylaniline;trihydrofluoride is Cc1ccc(N)cc1.F.F.F.
What is the InChIKey of 4-methylaniline;trihydrofluoride?
The InChIKey is PAOIOGYARFUGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.3FH/c1-6-2-4-7(8)5-3-6;;;/h2-5H,8H2,1H3;3*1H.
What are the key properties of 4-methylaniline;trihydrofluoride?
4-methylaniline;trihydrofluoride has a molecular weight of 167.17 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylaniline;trihydrofluoride is sourced from PubChem (CID 70169513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).