(3,4,5-trifluorophenyl)methanamine

C7H6F3N — CID 2777048

IUPAC(3,4,5-trifluorophenyl)methanamine
SMILESNCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C7H6F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H,3,11H2
InChIKeyAJGBQAAXUVSBCH-UHFFFAOYSA-N
MW161.13 g/mol
LogP1.56
Rot. Bonds1

About (3,4,5-trifluorophenyl)methanamine

(3,4,5-trifluorophenyl)methanamine (PubChem CID 2777048) has the molecular formula C7H6F3N and a molecular weight of 161.13 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl)methanamine.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl)methanamine
PubChem CID2777048
Molecular FormulaC7H6F3N
Molecular Weight161.13 g/mol
Exact Mass161.05
IUPAC Name(3,4,5-trifluorophenyl)methanamine
SMILESNCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C7H6F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H,3,11H2
InChIKeyAJGBQAAXUVSBCH-UHFFFAOYSA-N
XLogP1.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.13
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl)methanamine?
The IUPAC name of (3,4,5-trifluorophenyl)methanamine (CID 2777048) is (3,4,5-trifluorophenyl)methanamine.
What is the SMILES notation for (3,4,5-trifluorophenyl)methanamine?
The canonical SMILES for (3,4,5-trifluorophenyl)methanamine is NCc1cc(F)c(F)c(F)c1.
What is the InChIKey of (3,4,5-trifluorophenyl)methanamine?
The InChIKey is AJGBQAAXUVSBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H,3,11H2.
What are the key properties of (3,4,5-trifluorophenyl)methanamine?
(3,4,5-trifluorophenyl)methanamine has a molecular weight of 161.13 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl)methanamine is sourced from PubChem (CID 2777048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).