[(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium

C15H16F3N2+ — CID 143526238

IUPAC[(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium
SMILES[NH3+][C@H](NCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2/c16-15(17,18)13-8-6-12(7-9-13)14(19)20-10-11-4-2-1-3-5-11/h1-9,14,20H,10,19H2/p+1/t14-/m1/s1
InChIKeyYISGJQBEIQBTJK-CQSZACIVSA-O
MW281.30 g/mol
LogP2.74
Rot. Bonds4

About [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium

[(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 143526238) has the molecular formula C15H16F3N2+ and a molecular weight of 281.30 g/mol. Its IUPAC name is [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID143526238
Molecular FormulaC15H16F3N2+
Molecular Weight281.30 g/mol
Exact Mass281.13
IUPAC Name[(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium
SMILES[NH3+][C@H](NCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2/c16-15(17,18)13-8-6-12(7-9-13)14(19)20-10-11-4-2-1-3-5-11/h1-9,14,20H,10,19H2/p+1/t14-/m1/s1
InChIKeyYISGJQBEIQBTJK-CQSZACIVSA-O
XLogP2.74
TPSA39.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium?
The IUPAC name of [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium (CID 143526238) is [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium.
What is the SMILES notation for [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium?
The canonical SMILES for [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium is [NH3+][C@H](NCc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium?
The InChIKey is YISGJQBEIQBTJK-CQSZACIVSA-O. The full InChI is InChI=1S/C15H15F3N2/c16-15(17,18)13-8-6-12(7-9-13)14(19)20-10-11-4-2-1-3-5-11/h1-9,14,20H,10,19H2/p+1/t14-/m1/s1.
What are the key properties of [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium?
[(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 281.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium is sourced from PubChem (CID 143526238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).